Understanding the remarkable difference in liquid crystal behaviour between secondary and tertiary amides: the synthesis and characterisation of new benzanilide-based liquid crystal dimers.
Imrie, Corrie T.; Strachan, Grant James; Harrison, William T.; Storey, John M. D.; Physical Chemistry Chemical Physics  (2021) –; doi:10.1039/D1CP01125A

data_7242747
_publ_section_title
;
 Understanding the remarkable difference in liquid crystal behaviour
 between secondary and tertiary amides: the synthesis and characterisation
 of new benzanilide-based liquid crystal dimers.
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D1CP01125A
_journal_year                    2021
_chemical_formula_moiety         'C51 H49 N3 O2'
_chemical_formula_sum            'C51 H49 N3 O2'
_chemical_formula_weight         735.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-16 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.2699(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   13.81870(7)
_cell_length_c                   28.98487(19)
_cell_measurement_reflns_used    64645
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.2340
_cell_measurement_theta_min      3.1730
_cell_volume                     8119.70(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            142915
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.063
_diffrn_reflns_theta_min         3.138
_exptl_absorpt_coefficient_mu    0.566
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_preparation       'Liquid crystal precursor'
_refine_diff_density_max         1.660
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details
;
 Flack x determined using 7460 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.69(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1706
_refine_ls_number_reflns         26446
_refine_ls_number_restraints     553
_refine_ls_restrained_S_all      2.086
_refine_ls_R_factor_all          0.1892
_refine_ls_R_factor_gt           0.1861
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4471
_refine_ls_wR_factor_ref         0.4545
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.739
_reflns_Friedel_fraction_max     0.724
_reflns_number_gt                24423
_reflns_number_total             26446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cp01125a2.cif
_cod_data_source_block           b45m
_cod_original_cell_volume        8119.69(9)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7242747
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              13772