Conformational polymorphism and optical properties in the solid state of 1,4,7,10-tetra(n-butyl)tetracene
Kitamura, Chitoshi; Ohara, Takuya; Kawatsuki, Nobuhiro; Yoneda, Akio; Kobayashi, Takashi; Naito, Hiroyoshi; Komatsu, Toshiki; Kitamura, Teruo; CrystEngComm 9 (2007) 644–; doi:10.1039/b707685c

data_7202969
_publ_section_title
;
 Conformational polymorphism and optical properties in the solid state
 of 1,4,7,10-tetra(n-butyl)tetracene
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              644
_journal_paper_doi               10.1039/b707685c
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C34 H44 '
_chemical_formula_sum            'C34 H44'
_chemical_formula_weight         452.72
_chemical_melting_point          387
_chemical_name_common            '1,4,7,10-tetra(n-butyl)tetracene, form B'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.41(3)
_cell_angle_beta                 98.80(4)
_cell_angle_gamma                99.35(6)
_cell_formula_units_Z            1
_cell_length_a                   5.392(6)
_cell_length_b                   8.66(1)
_cell_length_c                   15.19(2)
_cell_measurement_reflns_used    1511
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.1
_cell_volume                     673.4(14)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9645
_diffrn_measured_fraction_theta_max 0.9645
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5358
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.797
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2959
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2089
_reflns_number_gt                2045
_reflns_number_total             2959
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            B707685C.txt
_cod_data_source_block           TBTyellow
_cod_original_cell_volume        673(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C34 H44 '
_cod_database_code               7202969