Structure and Stereodynamics of Aryldiimino Derivatives
Lodovico Lunazzi; Michele Mancinelli; Andrea Mazzanti; Journal of Organic Chemistry 75 (2010) 2572–2577; doi:10.1021/jo100106t

data_4025355
_publ_contact_author
;
Dr. Andrea Mazzanti
University of Bologna
Department of Organic Chemistry A.Mangini
Viale Risorgimento 4
40136 Bologna
Italy
;
_publ_contact_author_email       mazzand@ms.fci.unibo.it
_publ_contact_author_fax         '[039]051 209 3654'
_publ_contact_author_phone       '[039]051 209 3633'
_publ_section_title
;
 Structure and Stereodynamics of Aryldiimino Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2572
_journal_page_last               2577
_journal_paper_doi               10.1021/jo100106t
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C40 H26 N2 O2'
_chemical_formula_sum            'C40 H26 N2 O2'
_chemical_formula_weight         566.63
_chemical_name_common            'compound 1'
_chemical_name_systematic
; 
 N1,N8-bis(diphenylmethylene)anthraquinone-1,8-diamine  
;
_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_date             01/20/2009
_audit_creation_method           SHELXL-97
_audit_update_record             03/09/2009
_cell_angle_alpha                70.1660(10)
_cell_angle_beta                 78.5170(10)
_cell_angle_gamma                62.3930(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6341(9)
_cell_length_b                   12.2951(9)
_cell_length_c                   12.4405(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1481.50(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEX2'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17454
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.9845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0391P)^2^+0.2754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                4373
_reflns_number_total             6976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100106t_si_002.cif
_cod_data_source_block           p-1
_cod_database_code               4025355