The Influence of the Side Chain Length on −OCH3−π Interactions Determining the Crystal Packing of Four Substituted 1,4-Bis(α-styryl)benzenes
Vande Velde, Christophe M. L.; Chen, Li-Juan; Baeke, Jan K.; Moens, Maarten; Dieltiens, Pieter; Geise, Herman J.; Zeller, Matthias; Hunter, Allen D.; Blockhuys, Frank; Crystal Growth & Design 4 (2004) 823–; doi:10.1021/cg0499764

data_4505443
_publ_section_title
;
 The Influence of the Side Chain Length on &#x2212;OCH3&#x2212;\p
 Interactions Determining the Crystal Packing of Four Substituted
 1,4-Bis(\a-styryl)benzenes
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              823
_journal_paper_doi               10.1021/cg0499764
_journal_volume                  4
_journal_year                    2004
_chemical_formula_moiety         'C40 H54 O8'
_chemical_formula_sum            'C40 H54 O8'
_chemical_formula_weight         662.83
_chemical_name_common            246hexOMT
_chemical_name_systematic
;
 1,4-bis(2,4,6-trimethoxyphenylethenyl)-2,5-dihexoxybenzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.947(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.174(2)
_cell_length_b                   15.302(4)
_cell_length_c                   16.320(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      3
_cell_volume                     1835.5(8)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Enraf-Nonius Mach3'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.1312
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4243
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.2274
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.2057
_reflns_number_gt                1560
_reflns_number_total             3961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0499764si20040106_102704.cif
_cod_data_source_block           hextrkt1
_cod_original_cell_volume        1835.6(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4505443