Synthesis, Crystal Structure, and Transistor Performance of Tetracene Derivatives
Hyunsik Moon; Roswitha Zeis; Evert-Jan Borkent; Celine Besnard; Andrew J. Lovinger; Theo Siegrist; Christian Kloc; Zhenan Bao; Journal of the American Chemical Society 126 (2004) 15322–15323; doi:10.1021/ja045208p

data_4113219
_publ_contact_author_email       celine.besnard@materialkemi.lth.se
_publ_contact_author_name        'celine Besnard'
_publ_section_title
;
 Synthesis, Crystal Structure, and Transistor Performance of Tetracene
 Derivatives
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15322
_journal_page_last               15323
_journal_paper_doi               10.1021/ja045208p
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C18 H10 Cl2'
_chemical_formula_sum            'C18 H10 Cl2'
_chemical_formula_weight         297.16
_chemical_name_common            'trans di-chloro tetracene'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.37(3)
_cell_angle_beta                 92.02(2)
_cell_angle_gamma                99.47(3)
_cell_formula_units_Z            2
_cell_length_a                   3.8607(12)
_cell_length_b                   8.664(3)
_cell_length_c                   19.686(5)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      1
_cell_volume                     647.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_sigmaI/netI    0.3298
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5777
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
  the absorption correction
 based on the crystal shape
 was made in the program excalibur by Oxford diffraction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       platelet
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.713
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.713
_refine_ls_R_factor_all          0.2283
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                733
_reflns_number_total             2793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045208psi20040809_125857.cif
_cod_data_source_block           new
_cod_depositor_comments
;

2020-12-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        647.7(4)
_cod_original_formula_moiety     'C18 H10 Cl2,C18 H10 Cl2'
_cod_original_formula_sum        'C36 H20 Cl4'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     594.32
_cod_database_code               4113219