Helical <i>vs.</i> non-helical nematic and lamellar proper ferroelectric liquid crystal phases.
Pociecha, D.; Thornborrow, Z.; Karcz, J.; Bakiera, M.; Herman, J.; Makal, A.; Szydłowska, J; Górecka, E; Soft matter 22 (2026) 1973–1978; doi:10.1039/d5sm01265a

data_1576557
_publ_section_title
;
 Helical <i>vs.</i> non-helical nematic and lamellar proper ferroelectric
 liquid crystal phases.
;
_journal_issue                   9
_journal_name_full               'Soft matter'
_journal_page_first              1973
_journal_page_last               1978
_journal_paper_doi               10.1039/d5sm01265a
_journal_volume                  22
_journal_year                    2026
_chemical_formula_moiety         'C35 H24 F10 O3'
_chemical_formula_sum            'C35 H24 F10 O3'
_chemical_formula_weight         682.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-12-19
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424ae for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-19 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                89.3560(10)
_cell_angle_beta                 88.3490(10)
_cell_angle_gamma                81.0180(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2511(2)
_cell_length_b                   11.3136(2)
_cell_length_c                   12.6821(2)
_cell_measurement_reflns_used    12488
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.3830
_cell_measurement_theta_min      3.4780
_cell_volume                     1452.16(4)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -45.00  43.00   0.50    0.09    --    0.00  82.00 -59.00  176
  2  \w    -45.00  43.00   0.50    0.09    --    0.00  82.00 -59.00  176
  3  \w    -99.00  35.00   0.50    0.35    --  -54.00  82.00 -59.00  268
  4  \w    -21.00 100.00   0.50    0.35    --   55.15 -82.00 178.00  242
  5  \w     22.00 156.00   0.50    0.70    --  110.30 -82.00 178.00  268
  6  \w     22.00 156.00   0.50    0.70    --  110.30 -82.00 178.00  268
  7  \w    101.00 178.00   0.50    0.70    --  110.30  82.00 -59.00  154
  8  \w    -43.00  86.00   0.50    0.09    --    0.00  77.00  30.00  258
  9  \w    -43.00  86.00   0.50    0.09    --    0.00  77.00-180.00  258
 10  \w    -43.00  86.00   0.50    0.09    --    0.00  77.00-180.00  258
 11  \w    -20.00  44.00   0.50    0.09    --    0.00 -82.00 178.00  128
 12  \w    -43.00  86.00   0.50    0.09    --    0.00  77.00  30.00  258
 13  \w   -134.00 -19.00   0.50    0.35    --  -54.00 -57.00  60.00  230
 14  \w    -86.00 -13.00   0.50    0.35    --  -54.00 125.00   0.00  146
 15  \w   -134.00 -19.00   0.50    0.35    --  -54.00 -57.00 -60.00  230
 16  \w   -134.00 -19.00   0.50    0.35    --  -54.00 -57.00  60.00  230
 17  \w   -132.00-106.00   0.50    0.35    --  -54.00 -57.00 -60.00   52
 18  \w    -62.00 -20.00   0.50    0.35    --  -54.00 125.00 -30.00   84
 19  \w   -131.00 -91.00   0.50    0.35    --  -54.00 -82.00 178.00   80
 20  \w    -56.00 -21.00   0.50    0.35    --  -54.00 -57.00  60.00   70
 21  \w    -85.00 -47.00   0.50    0.35    --  -54.00 125.00   0.00   76
 22  \w     67.00 141.00   0.50    0.35    --   55.15  77.00-120.00  148
 23  \w      4.00  33.00   0.50    0.35    --   55.15  94.00  93.07   58
 24  \w     12.00  94.00   0.50    0.35    --   55.15  77.00 -90.00  164
 25  \w    100.00 135.00   0.50    0.35    --   55.15  38.00  90.00   70
 26  \w    109.00 134.00   0.50    0.35    --   55.15  77.00 -90.00   50
 27  \w      6.00  65.00   0.50    0.35    --   55.15  38.00  90.00  118
 28  \w     39.00  95.00   0.50    0.35    --   55.15-125.00 150.00  112
 29  \w      4.00  29.00   0.50    0.35    --   55.15  95.00  23.18   50
 30  \w    100.00 136.00   0.50    0.35    --   55.15  77.00-180.00   72
 31  \w     95.00 123.00   0.50    0.35    --   55.15  57.00-180.00   56
 32  \w      8.00  40.00   0.50    0.35    --   55.15  87.00 -66.60   64
 33  \w     12.00 130.00   0.50    0.35    --   55.15  77.00  60.00  236
 34  \w     12.00  45.00   0.50    0.35    --   55.15  77.00-120.00   66
 35  \w     20.00  89.00   0.50    0.35    --   55.15  57.00-180.00  138
 36  \w     12.00  96.00   0.50    0.35    --   55.15  77.00-180.00  168
 37  \w    108.00 134.00   0.50    0.35    --   55.15  77.00 -30.00   52
 38  \w     14.00  91.00   0.50    0.35    --   55.15  77.00 -30.00  154
 39  \w      4.00  29.00   0.50    0.35    --   55.15  95.00 143.81   50
 40  \w     26.00 108.00   0.50    0.70    --  110.30-111.00 -60.00  164
 41  \w     74.00 100.00   0.50    0.70    --  110.30  63.00 -30.00   52
 42  \w    101.00 172.00   0.50    0.70    --  110.30  77.00 150.00  142
 43  \w     26.00  55.00   0.50    0.70    --  110.30-111.00-120.00   58
 44  \w    153.00 178.00   0.50    0.70    --  110.30  77.00 -90.00   50
 45  \w     67.00  93.00   0.50    0.70    --  110.30  77.00 150.00   52
 46  \w     67.00 131.00   0.50    0.70    --  110.30  77.00 -90.00  128
 47  \w    125.00 166.00   0.50    0.70    --  110.30  77.00 -30.00   82
 48  \w     35.00 107.00   0.50    0.70    --  110.30-111.00 120.00  144
 49  \w     67.00  92.00   0.50    0.70    --  110.30  77.00 -30.00   50
 50  \w     96.00 138.00   0.50    0.70    --  110.30  77.00  90.00   84
 51  \w     67.00  92.00   0.50    0.70    --  110.30  77.00  90.00   50
 52  \w    147.00 173.00   0.50    0.70    --  110.30 111.00 150.00   52
 53  \w     67.00 116.00   0.50    0.70    --  110.30  77.00-150.00   98
 54  \w    130.00 156.00   0.50    0.70    --  110.30  77.00-120.00   52
 55  \w     93.00 119.00   0.50    0.70    --  110.30  77.00-120.00   52
 56  \w     67.00 100.00   0.50    0.70    --  110.30  77.00  30.00   66
 57  \w    105.00 136.00   0.50    0.70    --  110.30  77.00  30.00   62
 58  \w     64.00 111.00   0.50    0.70    --  110.30 178.00 150.00   94
 59  \w    115.00 146.00   0.50    0.70    --  110.30 178.00 150.00   62
 60  \w     74.00 106.00   0.50    0.70    --  110.30  63.00 150.00   64
 61  \w    115.00 176.00   0.50    0.70    --  110.30  63.00 150.00  122
 62  \w     67.00  92.00   0.50    0.70    --  110.30  77.00-120.00   50
 63  \w     82.00 108.00   0.50    0.70    --  110.30-111.00-120.00   52
 64  \w    124.00 157.00   0.50    0.70    --  110.30  77.00  60.00   66
 65  \w     67.00  93.00   0.50    0.70    --  110.30  77.00  60.00   52
 66  \w     67.00 104.00   0.50    0.70    --  110.30  77.00 -60.00   74
 67  \w    134.00 160.00   0.50    0.70    --  110.30  77.00-180.00   52
 68  \w    118.00 143.00   0.50    0.70    --  110.30  63.00 -30.00   50
 69  \w     74.00 167.00   0.50    0.70    --  110.30  63.00  90.00  186
 70  \w     74.00 178.00   0.50    0.70    --  110.30  63.00-180.00  208
 71  \w     67.00 106.00   0.50    0.70    --  110.30  77.00-180.00   78
 72  \w     74.00 177.00   0.50    0.70    --  110.30  63.00 -90.00  206
 73  \w    107.00 137.00   0.50    0.70    --  110.30 111.00 150.00   60
 74  \w    120.00 178.00   0.50    0.70    --  110.30  63.00 120.00  116
 75  \w    152.00 178.00   0.50    0.70    --  110.30  77.00   0.00   52
 76  \w     74.00 162.00   0.50    0.70    --  110.30  63.00-120.00  176
 77  \w    101.00 127.00   0.50    0.70    --  110.30  77.00   0.00   52
 78  \w     26.00 105.00   0.50    0.70    --  110.30-111.00   0.00  158
 79  \w    115.00 141.00   0.50    0.70    --  110.30  63.00  60.00   52
 80  \w     67.00  99.00   0.50    0.70    --  110.30  77.00   0.00   64
 81  \w     74.00 113.00   0.50    0.70    --  110.30  63.00  60.00   78
 82  \w    125.00 174.00   0.50    0.70    --  110.30  63.00  30.00   98
 83  \w     76.00 108.00   0.50    0.70    --  110.30  63.00 120.00   64
 84  \w     74.00 109.00   0.50    0.70    --  110.30  63.00  30.00   70
 85  \w     75.00 173.00   0.50    0.70    --  110.30  63.00   0.00  196
 86  \w    151.00 178.00   0.50    0.70    --  110.30  77.00 120.00   54
 87  \w     67.00 120.00   0.50    0.70    --  110.30  77.00 120.00  106
 88  \w     27.00  99.00   0.50    0.70    --  110.30-111.00 150.00  144
 89  \w    123.00 176.00   0.50    0.70    --  110.30  77.00-150.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0168328000
_diffrn_orient_matrix_UB_12      -0.1182533000
_diffrn_orient_matrix_UB_13      -0.0531639000
_diffrn_orient_matrix_UB_21      -0.0730702000
_diffrn_orient_matrix_UB_22      0.0708651000
_diffrn_orient_matrix_UB_23      -0.0908675000
_diffrn_orient_matrix_UB_31      0.1324529000
_diffrn_orient_matrix_UB_32      -0.0006268000
_diffrn_orient_matrix_UB_33      -0.0607107000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.604
_diffrn_reflns_theta_min         3.487
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+0.4859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4842
_reflns_number_total             5685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sm01265a2.cif
_cod_data_source_block           7782_proces1
_cod_depositor_comments
'Adding full bibliography for 1576557--1576560.cif.'
_cod_database_code               1576557
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.762
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F9(0.6) H17(0.6) H15(0.4) F8(0.4)
3.a Ternary CH refined with riding coordinates:
 C29(H29), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C34(H34A,H34B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C22(H22), C5(H5), C26(H26), C12(H12), C18(H18), C17(H17), C14(H14),
 C1(H1), C15(H15)
3.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'