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_4113220
_publ_contact_author_address
; 
Chemical Crystallography Laboratory, 
Department of Chemistry, 
University of Oxford, 
Chemistry Research Laboratory, 
Mansfield Road, 
Oxford 
OX1 3TA 
;
_publ_contact_author_email       david.watkin@chem.ox.ac.uk
_publ_contact_author_fax         '01865 272 699'
_publ_contact_author_name        'David Watkin'
_publ_contact_author_phone       '01865 270 826'
_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_compound_source
;
?
;
_chemical_formula_moiety         ' C18 H11 Br1 '
_chemical_formula_sum            'C18 H11 Br'
_chemical_formula_weight         307.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-03-30
_audit_creation_method           CRYSTALS_ver_12.20
_cell_angle_alpha                90
_cell_angle_beta                 93.091(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8526(15)
_cell_length_b                   14.396(2)
_cell_length_c                   8.1770(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1275.7(3)
_computing_cell_refinement
; 
 USER DEFINED 6 
;
_computing_data_collection
; 
 DATA COLLECTION 
;
_computing_data_reduction
; 
 USER DEFINED 5 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution
; 
 SHELXS 86 (Sheldrick, 1986) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type
; 
Unknown 
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27487
_diffrn_reflns_theta_full        30.625
_diffrn_reflns_theta_max         32.237
_diffrn_reflns_theta_min         2.868
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.203
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' white '
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0850
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1705
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000301
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 p=P(6)*max(Fo^2^,0) + (1-P(6))Fc^2^ 
 Method = SHELXL 97 (Sheldrick, 1997) 
 W = 1. / [sigma^2^(F*)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ] 
 P(i) are: 
 0.616E-01 0.00 0.00 0.00 0.00 0.333 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1420
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1132
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1457
_reflns_number_total             4200
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            ja045208psi20040809_125920.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_cell_volume        1275.6(3)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C18 H11 Br1 '
_cod_database_code               4113220