Azulenium chemistry: towards new derivatives of photochromic dihydroazulenes.
Petersen, Anne Ugleholdt; Jevric, Martyn; Elm, Jonas; Olsen, Stine T.; Tortzen, Christian G.; Kadziola, Anders; Mikkelsen, Kurt V.; Nielsen, Mogens Brøndsted; Organic & biomolecular chemistry 14 (2016) 2403–2412; doi:10.1039/c5ob02523k

data_7154910
_publ_section_title
;
 Azulenium chemistry: towards new derivatives of photochromic
 dihydroazulenes.
;
_journal_issue                   8
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2403
_journal_page_last               2412
_journal_paper_doi               10.1039/c5ob02523k
_journal_volume                  14
_journal_year                    2016
_chemical_formula_moiety         'C29 H19 N'
_chemical_formula_sum            'C29 H19 N'
_chemical_formula_weight         381.45
_chemical_melting_point          'above 230'
_chemical_name_systematic        2,3,7-triphenylazulene-1-carbonitrile
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
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_atom_sites_solution_secondary   difmap
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;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-12-09 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                109.6954(14)
_cell_angle_beta                 101.5865(12)
_cell_angle_gamma                94.8212(13)
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_cell_length_b                   9.3648(4)
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_cell_measurement_temperature    122
_cell_measurement_theta_max      31.75
_cell_measurement_theta_min      2.31
_cell_volume                     998.07(7)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'XS (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_min         2.314
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7208
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_exptl_crystal_description       needle
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.2129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4496
_reflns_number_total             6085
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7154909--7154911.cif.'
_cod_database_code               7154910
_shelxl_version_number           2014/6
_olex2_refinement_description
;
;
_shelx_res_checksum              54650
_olex2_submission_special_instructions 'No special instructions were received'