Efficient approach to electron-deficient 1,2,7,8-tetraazaperylene derivatives.
Tang, Ruizhi; Zhang, Fan; Fu, Yubin; Xu, Qing; Wang, Xinyang; Zhuang, Xiaodong; Wu, Dongqing; Giannakopoulos, Angelos; Beljonne, David; Feng, Xinliang; Organic letters 16 (2014) 4726–4729; doi:10.1021/ol502109y

data_1517549
_publ_section_title
;
 Efficient approach to electron-deficient 1,2,7,8-tetraazaperylene
 derivatives.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4726
_journal_page_last               4729
_journal_paper_doi               10.1021/ol502109y
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C26 H28 N4'
_chemical_formula_weight         396.52
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 105.4830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7073(2)
_cell_length_b                   28.2422(10)
_cell_length_c                   8.1072(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1038.69(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -33
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_diffrn_reflns_theta_min         2.70
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_exptl_absorpt_correction_T_min  0.9673
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.44
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_exptl_crystal_size_min          0.16
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.2082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                1497
_reflns_number_total             1838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol502109y_si_002.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1517549.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1517549