(<i>E</i>)-2-[4-(Dimethylamino)styryl]-1-methylpyridinium 4-methylbenzenesulfonate monohydrate
Chantrapromma, Suchada; Chanawanno, Kullapa; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o1975–o1976; doi:10.1107/S1600536810026309

data_2227081
_publ_section_title
;
 (<i>E</i>)-2-[4-(Dimethylamino)styryl]-1-methylpyridinium
 4-methylbenzenesulfonate monohydrate
;
_journal_coeditor_code           SJ5034
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1975
_journal_page_last               o1976
_journal_paper_doi               10.1107/S1600536810026309
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H19 N2 +, C7 H7 O3 S -, H2 O'
_chemical_formula_moiety         'C16 H19 N2 +, C7 H7 O3 S -, H2 O'
_chemical_formula_sum            'C23 H28 N2 O4 S'
_chemical_formula_weight         428.53
_chemical_melting_point_gt       468
_chemical_melting_point_lt       469
_chemical_name_systematic
;
(<i>E</i>)-2-[4-(Dimethylamino)styryl]-1-methylpyridinium
4-methylbenzenesulfonate monohydrate
;
_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                75.801(3)
_cell_angle_beta                 79.438(3)
_cell_angle_gamma                76.865(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3469(9)
_cell_length_b                   9.8860(12)
_cell_length_c                   15.5541(19)
_cell_measurement_reflns_used    4122
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.36
_cell_volume                     1056.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15705
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+1.5338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                3307
_reflns_number_total             4122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5034.cif
_cod_data_source_block           I
_cod_database_code               2227081
_cod_database_fobs_code          2227081