4-{(1<i>E</i>,3<i>E</i>)-4-[4-(Dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-methylpyridin-1-ium iodide
John Sundaram, S.; Sagayaraj, P.; Antony Raj, A.; Dravida Thendral, E. R. A.; Usha, G.; IUCrData 1 (2016) x161463–; doi:10.1107/S2414314616014632

data_1544213
_publ_section_title
;
 4-{(1<i>E</i>,3<i>E</i>)-4-[4-(Dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-methylpyridin-1-ium
 iodide
;
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161463
_journal_paper_doi               10.1107/S2414314616014632
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C18 H21 N2 +, I -'
_chemical_formula_moiety         'C18 H21 N2 , I'
_chemical_formula_sum            'C18 H21 I N2'
_chemical_formula_weight         392.27
_chemical_melting_point          539
_chemical_name_systematic
'4-{(1<i>E</i>,3<i>E</i>)-4-[4-(Dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-methylpyridin-1-ium iodide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.7132(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6659(4)
_cell_length_b                   7.4965(5)
_cell_length_c                   34.7364(17)
_cell_measurement_reflns_used    7371
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      2.78
_cell_volume                     1729.94(18)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
<i>SHELXL-2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            12906
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.176
_exptl_absorpt_coefficient_mu    1.847
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       Block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.351
_refine_diff_density_min         -1.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0122P)^2^+3.3223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                2887
_reflns_number_total             3028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4072sup1.cif
_cod_data_source_block           I
_cod_database_code               1544213
_cod_database_fobs_code          1544213
_shelx_estimated_absorpt_t_min   0.655
_shelx_estimated_absorpt_t_max   0.717
_shelx_hkl_checksum              49201
_shelx_res_checksum              51167