A novel method to synthesize stable nitrogen-rich polynitrobenzenes with π-stacking for high-energy-density energetic materials.
Yang, Xiaoming; Lin, Xinyu; Yang, Li; Zhang, Tonglai; Chemical communications (Cambridge, England) 54 (2018) 10296–10299; doi:10.1039/c8cc05413d

data_7122196
_publ_section_title
;
 A novel method to synthesize stable nitrogen-rich polynitrobenzenes with
 \p-stacking for high-energy-density energetic materials.
;
_journal_issue                   73
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10296
_journal_page_last               10299
_journal_paper_doi               10.1039/c8cc05413d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C12 H2 Cl2 N8 O14'
_chemical_formula_sum            'C12 H2 Cl2 N8 O14'
_chemical_formula_weight         553.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
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Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
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;
2018-06-18 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'multiwire proportional'
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_diffrn_reflns_av_R_equivalents  0.0386
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+2.7743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7122196--7122197.cif.'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
2.a Riding coordinates:
 O7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'