(2<i>Z</i>,4<i>E</i>,6<i>E</i>)-8-Ethyl-1,1,1-trifluoro-5-trifluoromethyl-3,4,8-triazadeca-2,4,6-triene-2-amine: formation of hydrogen-bonded pairs <i>via</i> an amine‒diazine interaction
Abdul-Ghani, M.; Pritchard, R.G.; Tipping, A.E.; Acta Crystallographica Section C 50 (1994) 719–721; doi:10.1107/S0108270193012296

data_2009712
_publ_section_title
;(2<i>Z</i>,4<i>E</i>,6<i>E</i>)-8-Ethyl-1,1,1-trifluoro-5-trifluoromethyl-3,4,8-triazadeca-2,4,6-triene-2-amine:
 formation of hydrogen-bonded pairs <i>via</i> an amine--diazine interaction
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              719
_journal_page_last               721
_journal_paper_doi               10.1107/S0108270193012296
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'C10 H14 F6 N4'
_chemical_formula_moiety         'C10 H14 F6 N4'
_chemical_formula_structural     'C10 H14 F6 N4'
_chemical_formula_sum            'C10 H14 F6 N4'
_chemical_formula_weight         304.24
_chemical_melting_point          352.0(10)
_chemical_name_systematic
;2-Amino-8-ethyl-1,1,1-trifluoro-5-trifluoromethyl-3,4,8-triazadeca-(Z)-2,(E)-
4,(E)-6-triene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8.00
_cell_length_a                   23.223(7)
_cell_length_b                   13.044(3)
_cell_length_c                   9.724(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      35.11
_cell_measurement_theta_min      20.70
_cell_volume                     2886.9(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'TEXSAN: PROCESS (MSC, 1985)'
_computing_molecular_graphics    'TEXSAN: PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material
'TEXSAN: FINISH (MSC, 1985). Literature Survey: CSSR (1984)'
_computing_structure_refinement  'TEXSAN: LS (MSC, 1985)'
_computing_structure_solution    'TEXSAN: MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       '\w/2-\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2741
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        4.80
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1354
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       needle
_exptl_crystal_F_000             1248.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         -0.19784
_refine_diff_density_min         0.34092
_refine_ls_extinction_coef       3.2(1)E-7
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.456
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1198
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0554
_refine_ls_shift/esd_max         0.0046
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0684
_reflns_number_observed          1198
_reflns_number_total             2671
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu1066.cif
_cod_data_source_block           UMIST50
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '351-353 K' was changed to
'352.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value ' 351-353 K ' was changed to
'352.0(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2886(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        ' C10 H14 F6 N4 '
_cod_database_code               2009712