5-Amino-1,2-dimethylimidazole
Jones, R. H.; Lothian, A. P.; Ramsden, C. A.; Acta Crystallographica Section C 52 (1996) 982–984; doi:10.1107/S0108270195011711

data_2004807
_publ_section_title
;
 5-Amino-1,2-dimethylimidazole
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              982
_journal_page_last               984
_journal_paper_doi               10.1107/S0108270195011711
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C5 H9 N3'
_chemical_formula_moiety         'C5 H9 N3'
_chemical_formula_structural     'C5 H9 N3'
_chemical_formula_sum            'C5 H9 N3'
_chemical_formula_weight         111.15
_chemical_melting_point          '120-140  softening'
_chemical_name_common            5-Amino-1,2-dimethylimidazole
_chemical_name_systematic        5-Amino-1,2-dimethylimidazole
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.892(3)
_cell_length_b                   8.480(3)
_cell_length_c                   11.509(9)
_cell_measurement_reflns_used    206
_cell_measurement_temperature    120
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     575.0(6)
_computing_cell_refinement       MADNESS
_computing_data_collection       'MADNESS (Pflugrath & Messerschmidt, 1990)'
_computing_data_reduction        MADNESS
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXS93
_computing_structure_refinement  'SHELXS93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      120
_diffrn_measurement_device       'Enraf-Nonius FAST TV area detector'
_diffrn_measurement_method
'Data collection: MADNESS (Pflugrath & Messerschmidt, 1990)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.1539
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2527
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        ' See exptl special details'
_diffrn_standards_interval_count ' See exptl special details'
_diffrn_standards_interval_time  ' See exptl special details'
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       plates
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.165
_refine_ls_abs_structure_details 'Flack parameter (Flack, 1983) = 1.56(559)'
_refine_ls_abs_structure_Flack   2.(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.623
_refine_ls_goodness_of_fit_obs   0.708
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.623
_refine_ls_restrained_S_obs      0.708
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_obs          0.0365
_refine_ls_shift/esd_max         0.139
_refine_ls_shift/esd_mean        0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0159P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0723
_refine_ls_wR_factor_obs         0.0569
_reflns_number_observed          484
_reflns_number_total             904
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1207.cif
_cod_data_source_block           s072
_cod_database_code               2004807