Trimethylpyrazole: a simple heterocycle reflecting Kitaigorodskii's packing principle
van Terwingen, Steven; Englert, Ulli; Acta Crystallographica Section E Crystallographic Communications 78 (2022) –; doi:10.1107/S205698902200860X

data_2022660
_publ_section_title
;
 Trimethylpyrazole: a simple heterocycle reflecting Kitaigorodskii's
 packing principle
;
_journal_coeditor_code           DJ2050
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S205698902200860X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C6 H10 N2'
_chemical_formula_moiety         'C6 H10 N2'
_chemical_formula_sum            'C6 H10 N2'
_chemical_formula_weight         110.16
_chemical_name_common            'Compound 1 (s20_07)'
_chemical_name_systematic
;
1,3,5-Trimethyl-1<i>H</i>-pyrazole
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
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_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
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;
SAINT-Plus (Bruker, 2009)
;
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;
PLATON (Spek, 2020) and Mercury (Macrae et al., 2020)
;
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;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
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;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
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_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6572
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_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/2 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0645P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                366
_reflns_number_total             648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2050sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        627.3(19)
_cod_database_code               2022660
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_checksum              93218
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_cod_database_fobs_code 2022660