Molecules isoelectronic with 2,2,2-triphenylethanol: multiple hydrogen-bonding modes in the structures of <i>O</i>-tritylhydroxylamine, Ph~3~CONH~2~, and triphenylmethanesulfenamide, Ph~3~CSNH~2~
Glidewell, Christopher; Ferguson, George; Acta Crystallographica Section C 50 (1994) 1362–1366; doi:10.1107/S0108270194004439

data_2009924
_publ_section_title
;
 Molecules isoelectronic with 2,2,2-triphenylethanol: multiple
 hydrogen-bonding modes in the structures of
 <i>O</i>-tritylhydroxylamine, Ph~3~CONH~2~, and
 triphenylmethanesulfenamide, Ph~3~CSNH~2~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1362
_journal_page_last               1366
_journal_paper_doi               10.1107/S0108270194004439
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C19 H17 N O '
_chemical_formula_structural     Ph~3~C-O-NH~2~
_chemical_formula_sum            'C19 H17 N O'
_chemical_formula_weight         275.35
_chemical_name_common            O-Tritylhydroxylamine
_chemical_name_systematic
;
O-Tritylhydroxylamine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.708(14)
_cell_angle_beta                 85.38(3)
_cell_angle_gamma                77.50(3)
_cell_formula_units_Z            4
_cell_length_a                   8.8763(19)
_cell_length_b                   12.343(2)
_cell_length_c                   15.033(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.50
_cell_measurement_theta_min      9.50
_cell_volume                     1498.2(5)
_computing_cell_refinement       'Enraf-Nonius DETTH, CELDIM'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version, WordPerfect'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71067
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6513
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        '<1.0% variation, no decay'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       54.E2(13)
_refine_ls_extinction_method     'Larson (1970'
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_hydrogen_treatment    'C-H riding (0.95\%A), N-H from \D\r map'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         2907
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.064
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          '2907, weak diffraction, only 44.6% obs.'
_reflns_number_total             6513
_reflns_observed_criterion       Inet>3.0\s(Inet)
_cod_data_source_file            ab1184.cif
_cod_data_source_block           94-07cg
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0008F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1498.3(5)
_cod_original_formula_sum        'C19 H17 N O '
_cod_database_code               2009924