Dimethyl(2-{[2,3-di(<i>p</i>-tolyl)-5-methyl-1-indenylidene](<i>p</i>-tolyl)methyl}-5-methoxyphenylmethyl)amine
Fernández-G, J. M.; Solorzano-Maldonado, K.; Panneerselvam, K.; Rodríguez-Romero, A.; Soriano-García, M.; Acta Crystallographica Section C 52 (1996) 460–462; doi:10.1107/S0108270195010146

data_2004544
_publ_section_title
Dimethyl(2-{[2,3-di(<i>p</i>-tolyl)-5-methyl-1-indenylidene](<i>p</i>-tolyl)methyl}-5-methoxyphenylmethyl)amine
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              460
_journal_page_last               462
_journal_paper_doi               10.1107/S0108270195010146
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C42 H41 N1 O1'
_chemical_formula_sum            'C42 H41 N O'
_chemical_formula_weight         575.76
_chemical_name_systematic
;
5-Methoxybenzemethanamine 2-[(2,3-di(p-tolyl)-5-methyl-1H-inden-1-ylidene)
(p-tolyl)-methyl]-N,N,-dimethyl.
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                98.505(6)
_cell_angle_beta                 105.878(8)
_cell_angle_gamma                106.988(6)
_cell_formula_units_Z            2
_cell_length_a                   12.3228(13)
_cell_length_b                   13.0782(6)
_cell_length_c                   11.6694(12)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      35
_cell_volume                     1676.1(3)
_computing_cell_refinement       'Rigaku AFC-5R software'
_computing_data_collection       'Rigaku AFC-5R software'
_computing_data_reduction        'Rigaku AFC-5R software'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5258
_diffrn_reflns_theta_max         60.12
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       chunk
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.106
_refine_ls_goodness_of_fit_obs   1.058
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_obs          0.0652
_refine_ls_shift/esd_max         -0.029
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~^2^) + (0.0817P)^2^ + 1.2987P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2186
_refine_ls_wR_factor_obs         0.1704
_reflns_number_observed          3754
_reflns_number_total             4987
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            sz1037.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (49
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (41
time).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (71
time).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (83
times).

'_geom_torsion_publ_flag' value 'No' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (98
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C42 H41 N1 O1'
_cod_database_code               2004544