2-(9<i>H</i>-Fluoren-9-ylidenemethyl)thiophene
Perašínová, Lucia,; Martin Štefko; Végh, Daniel; Kožíšek, Jozef; Acta Crystallographica Section E 64 (2008) o274–o274; doi:10.1107/S1600536807065099

data_2217042
_publ_section_title
;
 2-(9<i>H</i>-Fluoren-9-ylidenemethyl)thiophene
;
_journal_coeditor_code           FJ2086
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o274
_journal_page_last               o274
_journal_paper_doi               10.1107/S1600536807065099
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H12 S'
_chemical_formula_moiety         'C18 H12 S'
_chemical_formula_sum            'C18 H12 S'
_chemical_formula_weight         260.34
_chemical_name_systematic
;
2-(9H-Fluoren-9-ylidenemethyl)thiophene
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   20.757(4)
_cell_length_b                   44.434(9)
_cell_length_c                   5.6260(11)
_cell_measurement_reflns_used    4617
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      3.67
_cell_volume                     5189.0(18)
_computing_cell_refinement       'CrysAlis CCD  (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f 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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11725
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         3.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_correction_T_min  0.9376
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Clark & Reid, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.573
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.173
_refine_ls_abs_structure_details 'Flack (1983), 1110 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.07(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                1903
_reflns_number_total             3018
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fj2086.cif
_cod_data_source_block           I
_cod_database_code               2217042
_cod_database_fobs_code          2217042