Functionalized Higher Acenes: Hexacene and Heptacene
Marcia M. Payne; Sean R. Parkin; John E. Anthony; Journal of the American Chemical Society 127 (2005) 8028–8029; doi:10.1021/ja051798v

data_4111742
_publ_section_title
;
 Functionalized Higher Acenes: Hexacene and Heptacene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8028
_journal_page_last               8029
_journal_paper_doi               10.1021/ja051798v
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C52 H70 Si8'
_chemical_formula_weight         919.80
_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                94.319(3)
_cell_angle_beta                 95.069(3)
_cell_angle_gamma                91.020(3)
_cell_formula_units_Z            4
_cell_length_a                   9.2305(4)
_cell_length_b                   24.6811(13)
_cell_length_c                   25.4062(12)
_cell_measurement_reflns_used    2407
_cell_measurement_temperature    200.0(2)
_cell_measurement_theta_max      50.58
_cell_measurement_theta_min      2.60
_cell_volume                     5747.3(5)
_computing_cell_refinement       'APEX2 (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 (Bruker-Nonius, 2004)'
_computing_data_reduction        'APEX2 (Bruker-Nonius, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material
; 
SHELX97-2 (Sheldrick, 1997) and local procedures 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker-Nonius X8 Proteum'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'graded multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1538
_diffrn_reflns_av_sigmaI/netI    0.1234
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62510
_diffrn_reflns_theta_full        56.00
_diffrn_reflns_theta_max         56.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.982
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.7306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in APEX2 (Bruker-Nonius, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         .778
_refine_diff_density_min         -.469
_refine_diff_density_rms         .066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         14577
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+9.7983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2283
_reflns_number_gt                7748
_reflns_number_total             14577
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja051798vsi20050321_043800.cif
_cod_data_source_block           x05027
_cod_database_code               4111742