C—H···π interactions in 9-(<i>n</i>-dodecylaminomethyl)anthracene
Ramos Silva, M.; Matos Beja, A.; Paixao, J. A.; Alte da Veiga, L.; Sobral, A. J. F. N.; Rebanda, N. G. C. L.; Rocha Gonsalves, A. M. dA.; Acta Crystallographica Section C 56 (2000) 1136–1138; doi:10.1107/S0108270100008441

data_2011317
_publ_section_title
;
 C---H&#x00B7;&#x00B7;&#x00B7;\p interactions in
 9-(<i>n</i>-dodecylaminomethyl)anthracene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1136
_journal_page_last               1138
_journal_paper_doi               10.1107/S0108270100008441
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C27 H37 N'
_chemical_formula_sum            'C27 H37 N'
_chemical_formula_weight         375.58
_chemical_name_systematic
;
 9-(n-dodecylaminomethyl)anthracene
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.760(9)
_cell_length_b                   32.336(11)
_cell_length_c                   7.9664(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      11.52
_cell_volume                     4575(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'profile data from \w-\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  .0494
_diffrn_reflns_av_sigmaI/netI    .0152
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4111
_diffrn_reflns_theta_full        67.26
_diffrn_reflns_theta_max         67.26
_diffrn_reflns_theta_min         4.80
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .459
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'translucent pale yellow'
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          .51
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .25
_refine_diff_density_max         .324
_refine_diff_density_min         -.187
_refine_ls_extinction_coef       .00053(14)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          .0792
_refine_ls_R_factor_gt           .0556
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1039P)^2^+1.0675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1872
_reflns_number_gt                3069
_reflns_number_total             4103
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1095.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               2011317
_cod_database_fobs_code          2011317