Extending the Scope of a New Cyanation: Design and Synthesis of an Anthracene Derivative with an Exceptionally Low LUMO Level and Improved Solubility.
Glöcklhofer, Florian; Morawietz, Andreas J.; Stöger, Berthold; Unterlass, Miriam M.; Fröhlich, Johannes; ACS omega 2 (2017) 1594–1600; doi:10.1021/acsomega.7b00245

data_4516872
_publ_section_title
;
 Extending the Scope of a New Cyanation: Design and Synthesis of an
 Anthracene Derivative with an Exceptionally Low LUMO Level and Improved
 Solubility.
;
_journal_issue                   4
_journal_name_full               'ACS omega'
_journal_page_first              1594
_journal_page_last               1600
_journal_paper_doi               10.1021/acsomega.7b00245
_journal_volume                  2
_journal_year                    2017
_chemical_formula_sum            'C16 H6 N4 O4'
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_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
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_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
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_audit_creation_method           'Jana2006 Version : 19/08/2016'
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_cell_length_a                   3.7419(4)
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_cell_length_c                   20.448(2)
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_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
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_computing_molecular_graphics    'Mercury (C. F. Macrae et al., 2008)'
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_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -5
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
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'  1766 of Friedel pairs used in the refinement'
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_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.0411
_refine_ls_shift/su_mean         0.0081
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0009F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                3218
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_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ao7b00245_si_002.cif
_cod_data_source_block           dinitrodicyanoanthracene
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        650.06(12)
_cod_database_code               4516872