Efficient synthesis of N-methyltetranitropyrrole: A stable, insensitive and high energy melt-castable material
Thaltiri, Vikranth; Chavva, Kurumurthy; Kumar, B. Sathish; Panda, Pradeepta K.; New Journal of Chemistry 43 (2019) 12318–; doi:10.1039/C9NJ01227C

data_7058570
_publ_section_title
;
 Efficient synthesis of N-methyltetranitropyrrole: A stable, insensitive
 and high energy melt-castable material
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12318
_journal_paper_doi               10.1039/C9NJ01227C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C4 H3 N3 O4'
_chemical_formula_sum            'C4 H3 N3 O4'
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-12-18 deposited with the CCDC.    2019-07-04 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_reflns_point_group_measured_fraction_full 0.977
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_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
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_refine_ls_number_reflns         1091
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_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0251
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.1030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                1073
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_cod_depositor_comments
'Adding full bibliography for 7058569--7058572.cif.'
_cod_original_cell_volume        587.75(19)
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_shelx_estimated_absorpt_t_min   0.6581
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_shelx_res_checksum              26957