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_4505441
_publ_contact_author
; Frank Blockhuys
  University of Antwerp, 
  Department of Chemistry,
  Universiteitsplein 1, 
  B-2610 Wilrijk, Belgium

;
_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_sum            'C30 H34 O8'
_chemical_formula_weight         522.57
_chemical_name_common
; 
 E,E-1,4-bis[2-(2,4,6-trimethoxyphenyl)ethenyl]-2,5-dimethoxybenzene
;
_chemical_name_systematic
; 
 E,E-1,4-bis[2-(2,4,6-trimethoxyphenyl)ethenyl]-2,5-dimethoxybenzene 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.214(2)
_cell_angle_beta                 105.716(2)
_cell_angle_gamma                93.070(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0838(9)
_cell_length_b                   8.9765(10)
_cell_length_c                   9.9412(11)
_cell_measurement_reflns_used    2565
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.082
_cell_measurement_theta_min      2.634
_cell_volume                     676.83(13)
_computing_cell_refinement       'SAINT+ (Bruker, 1997-1999)'
_computing_data_collection       'SMART (Bruker, 1997-2000)'
_computing_data_reduction        SAINT+
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5693
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count \\infty
_diffrn_standards_interval_time  \\infty
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.90034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT+; Bruker, 1997-1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             278
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+0.0709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                2300
_reflns_number_total             2995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0499764si20040106_102618.cif
_cod_data_source_block           metrkt
_cod_original_cell_volume        676.82(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505441