2-[3-((<i>Z</i>)-2-{4-[Bis(2-chloroethyl)amino]phenyl}ethenyl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
Liu, Li; Shao, Ying; Shi, Jie-Ping; Hu, Hong-Wen; Lu, Guo-Yuan; Acta Crystallographica Section E 67 (2011) o124–; doi:10.1107/S1600536810051068

data_2228714
_publ_section_title
;
 2-[3-((<i>Z</i>)-2-{4-[Bis(2-chloroethyl)amino]phenyl}ethenyl)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
;
_journal_coeditor_code           FL2317
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o124
_journal_paper_doi               10.1107/S1600536810051068
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H25 Cl2 N3'
_chemical_formula_moiety         'C23 H25 Cl2 N3'
_chemical_formula_sum            'C23 H25 Cl2 N3'
_chemical_formula_weight         414.36
_chemical_melting_point          462(2)
_chemical_name_systematic
;
2-[3-((<i>Z</i>)-2-{4-[Bis(2-chloroethyl)amino]phenyl}ethenyl)-5,5-
dimethylcyclohex-2-en-1-ylidene]propanedinitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.052(6)
_cell_angle_beta                 70.020(10)
_cell_angle_gamma                65.110(10)
_cell_formula_units_Z            2
_cell_length_a                   9.106(7)
_cell_length_b                   10.819(9)
_cell_length_c                   13.325(4)
_cell_measurement_reflns_used    3172
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.337
_cell_measurement_theta_min      2.402
_cell_volume                     1088.7(13)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1076
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5376
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.9548
_exptl_absorpt_correction_T_min  0.9262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0923P)^2^+0.0577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                3130
_reflns_number_total             3695
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fl2317.cif
_cod_data_source_block           I
_cod_original_cell_volume        1088.8(13)
_cod_database_code               2228714
_cod_database_fobs_code          2228714