The crystal structure of 5-nitronaphthoquinone, C10H5NO4
Barrientos, Claudio; Galdámez, Antonio; Moris, Silvana; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 787–789; doi:10.1515/ncrs-2023-0211

data_8107562
_publ_section_title
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 The crystal structure of 5-nitronaphthoquinone, C10H5NO4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              787
_journal_page_last               789
_journal_paper_doi               10.1515/ncrs-2023-0211
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C10 H5 N O4'
_chemical_formula_sum            'C10 H5 N O4'
_chemical_formula_weight         203.155
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_cell_angle_alpha                110.132(2)
_cell_angle_beta                 106.157(3)
_cell_angle_gamma                94.770(3)
_cell_formula_units_Z            6
_cell_length_a                   9.2564(8)
_cell_length_b                   11.0464(9)
_cell_length_c                   14.8016(12)
_cell_measurement_reflns_used    6955
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.34
_cell_volume                     1337.7(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33183
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9965
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       block
_exptl_crystal_F_000             624.524
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.3822
_refine_diff_density_min         -0.3681
_refine_diff_density_rms         0.0671
_refine_ls_d_res_high            0.7983
_refine_ls_d_res_low             10.1387
_refine_ls_goodness_of_fit_ref   1.0358
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0358
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+0.6335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1797
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3217
_reflns_number_total             5487
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_j_ncrs-2023-0211_suppl_001.cif
_cod_data_source_block           5_nq
_cod_database_code               8107562
_exptl_absorpt_special_details
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SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1306 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.7958.
The \l/2 correction factor is Not present.
;
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8B(H8B), C7B(H7B), C6B(H6B), C8C(H8C), C8A(H8A), C6A(H6A), C3B(H3B),
 C3A(H3A), C6C(H6C), C3C(H3C), C7A(H7A), C2B(H2B), C7C(H7C), C2A(H2A), C2C(H2C)
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_olex2_submission_special_instructions 'No special instructions were received'