Homologation Method for Preparation of Substituted Pentacenes and Naphthacenes
Tamotsu Takahashi; Shi Li; Wenying Huang; Fanzhi Kong; Kiyohiko Nakajima; Baojian Shen; Takahiro Ohe; Ken-ichiro Kanno; Journal of Organic Chemistry 71 (2006) 7967–7977; doi:10.1021/jo060923y

data_4021999
_publ_section_title
;
 Homologation Method for Preparation of Substituted Pentacenes
 and Naphthacenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7967
_journal_page_last               7977
_journal_paper_doi               10.1021/jo060923y
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C42 H50 O4 '
_chemical_formula_sum            'C42 H50 O4'
_chemical_formula_weight         618.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_audit_creation_date             2004-06-30
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                89
_cell_angle_beta                 89
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.89(1)
_cell_length_b                   20.452(5)
_cell_length_c                   8.701(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300.1
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      20.5
_cell_volume                     6919(3)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            26406
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_standards_decay_%        -0.22
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2672.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.46
_refine_ls_extinction_coef       16.7(7)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.885
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     466
_refine_ls_number_reflns         4297
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                4297
_reflns_number_total             6310
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo060923ysi20060504_012904.cif
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-11

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     'P 21/B 21/C 21/A '
_cod_original_formula_sum        'C42 H50 O4 '
_cod_database_code               4021999