4-(2,5-Dihexyloxyphenyl)benzoic acid
Li, Hong; Zhang, Lu; Liu, Yan-Qi; Mao, Duo-Bin; Zhang, Wen-Ye; Acta Crystallographica Section E 64 (2008) o2094–; doi:10.1107/S1600536808032170

data_2219992
_publ_section_title
;
 4-(2,5-Dihexyloxyphenyl)benzoic acid
;
_journal_coeditor_code           SI2116
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2094
_journal_paper_doi               10.1107/S1600536808032170
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C25 H34 O4'
_chemical_formula_moiety         'C25 H34 O4'
_chemical_formula_sum            'C25 H34 O4'
_chemical_formula_weight         398.52
_chemical_name_systematic
;
4-(2,5-Dihexyloxyphenyl)benzoic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.283(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2936(12)
_cell_length_b                   14.689(2)
_cell_length_c                   22.137(4)
_cell_measurement_reflns_used    918
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.75
_cell_measurement_theta_min      2.77
_cell_volume                     2361.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15777
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9956
_exptl_absorpt_correction_T_min  0.9745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.144
_refine_ls_extinction_coef       0.0061(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.2125
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0705P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                1432
_reflns_number_total             4359
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2116.cif
_cod_data_source_block           I
_cod_original_cell_volume        2361.7(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2219992
_cod_database_fobs_code          2219992