Two azo pigments based on β-naphthol
Schmidt, Martin U.; Brüning, Jürgen; Wirth, Daniela; Bolte, Michael; Acta Crystallographica Section C 64 (2008) o474–o477; doi:10.1107/S0108270108023421

data_2016749
_publ_section_title
;
 Two azo pigments based on \b-naphthol
;
_journal_coeditor_code           DN3091
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o474
_journal_page_last               o477
_journal_paper_doi               10.1107/S0108270108023421
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H21 N3 O'
_chemical_formula_moiety         'C20 H21 N3 O'
_chemical_formula_sum            'C20 H21 N3 O'
_chemical_formula_weight         319.40
_chemical_name_systematic
;
1-[4-(diethylamino)phenyldiazenyl]-2-naphthol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 114.150(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.813(3)
_cell_length_b                   10.7144(10)
_cell_length_c                   13.8806(19)
_cell_measurement_reflns_used    6089
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.6
_cell_volume                     3367.3(7)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2001)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDSII two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       30
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         3.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
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_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
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_refine_ls_number_reflns         3140
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_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1127
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_cod_database_fobs_code          2016749