The effects of molecular flexibility and substituents on conformational polymorphism in a series of 2,5-diamino-3,6-dicyanopyrazine dyes with highly flexible groups
Akune, Yoko; Gontani, Haruyuki; Hirosawa, Risa; Koseki, Atsushi; Matsumoto, Shinya; CrystEngComm 17 (2015) 5789–; doi:10.1039/C5CE01004G

data_7220956
_publ_section_title
;
 The effects of molecular flexibility and substituents on conformational
 polymorphism in a series of 2,5-diamino-3,6-dicyanopyrazine dyes with
 highly flexible groups
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5789
_journal_paper_doi               10.1039/C5CE01004G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C38 H36 N6'
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-05-22 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.411(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
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_cell_length_b                   5.9425(10)
_cell_length_c                   22.998(5)
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_cell_measurement_temperature    296
_cell_measurement_theta_max      65.08
_cell_measurement_theta_min      7.85
_cell_volume                     3151.7(11)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.0446
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_exptl_crystal_colour            yellowish
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0817P)^2^+0.5933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           p-methyl_yo_2_____________
_cod_depositor_comments
'Adding full bibliography for 7220955--7220959.cif.'
_cod_original_cell_volume        3151.6(11)
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