(<i>E</i>,<i>E</i>)-2,5-Dipropoxy-1,4-bis[2-(2,4,6-trimethoxyphenyl)ethenyl]benzene
Vande Velde, Christophe M.L.; Baeke, Jan K.; Geise, Herman J.; Blockhuys, Frank; Acta Crystallographica Section C 61 (2005) o284–o287; doi:10.1107/S0108270105007778

data_2014933
_publ_section_title
(<i>E</i>,<i>E</i>)-2,5-Dipropoxy-1,4-bis[2-(2,4,6-trimethoxyphenyl)ethenyl]benzene
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o284
_journal_page_last               o287
_journal_paper_doi               10.1107/S0108270105007778
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C34 H42 O8'
_chemical_formula_moiety         'C34 H42 O8'
_chemical_formula_sum            'C34 H42 O8'
_chemical_formula_weight         578.68
_chemical_melting_point          441.6(5)
_chemical_name_common            propomt
_chemical_name_systematic
;
(E,E)-2,5-Dipropoxy-1,4-bis[2-(2,4,6-trimethoxyphenyl)ethenyl]benzene
;
_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                73.99(2)
_cell_angle_beta                 82.82(3)
_cell_angle_gamma                86.17(3)
_cell_formula_units_Z            1
_cell_length_a                   6.842(3)
_cell_length_b                   8.026(2)
_cell_length_c                   14.215(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      4
_cell_volume                     744.0(4)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1999) and Mercury (Bruno <i>et al.</i>, 2002)
;
_computing_publication_material
;
WinGX (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius MACH3'
_diffrn_measurement_method       \w/2\q
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.1299
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2854
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.2201
_refine_ls_R_factor_gt           0.0869
_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^)+(0.1376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.2721
_reflns_number_gt                1135
_reflns_number_total             2613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1163.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '168-169\%C' was changed to
'441.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '168-169\%C' was changed to
'441.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014933