Crystal structure and Hirshfeld surface analysis of 1,3,3,4,4,5,5-heptafluoro-2-(3-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxy]-2-{[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxy]methyl}-2-methylpropoxy)cyclopentene
Peloquin, Andrew J.; Balaich, Gary J.; Jennings, Abby R.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989024011484

data_2023327
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 1,3,3,4,4,5,5-heptafluoro-2-(3-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxy]-2-{[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxy]methyl}-2-methylpropoxy)cyclopentene
;
_journal_coeditor_code           HB8112
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024011484
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C20 H9 F21 O3'
_chemical_formula_moiety         'C20 H9 F21 O3'
_chemical_formula_sum            'C20 H9 F21 O3'
_chemical_formula_weight         696.259
_chemical_name_systematic
1,3,3,4,4,5,5-Heptafluoro-2-(3-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxy]-2-{[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxy]methyl}-2-methylpropoxy)cyclopentene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.3320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.02710(10)
_cell_length_b                   19.22430(10)
_cell_length_c                   17.75580(10)
_cell_measurement_reflns_used    18314
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      68.7280
_cell_measurement_theta_min      3.4000
_cell_volume                     2379.04(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9950
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0197
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23552
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.89
_diffrn_reflns_theta_min         3.40
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
[CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376.511
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.9043
_refine_diff_density_min         -0.4892
_refine_ls_goodness_of_fit_ref   1.0712
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    13
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0712
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+2.6930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                4160
_reflns_number_total             4403
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            hb8112.cif
_cod_data_source_block           I
_cod_database_code               2023327