1-Fluoro-4-[(<i>E</i>)-2-nitrovinyl]benzene
Sreenivasa, S.; Nanjundaswamy, M. S.; Manojkumar, K. E.; Madankumar, S.; Lokanath, N. K.; Suchetan, P. A.; Acta Crystallographica Section E 70 (2014) o124–; doi:10.1107/S1600536814000348

data_2238987
_publ_section_title
;
 1-Fluoro-4-[(<i>E</i>)-2-nitrovinyl]benzene
;
_journal_coeditor_code           HB7182
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o124
_journal_paper_doi               10.1107/S1600536814000348
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C8 H6 F N O2'
_chemical_formula_moiety         'C8 H6 F N O2'
_chemical_formula_sum            'C8 H6 F N O2'
_chemical_formula_weight         167.14
_chemical_melting_point          395
_chemical_name_systematic
;
1-Fluoro-4-[(<i>E</i>)-2-nitrovinyl]benzene
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0965(14)
_cell_length_b                   4.8453(4)
_cell_length_c                   9.5538(9)
_cell_measurement_reflns_used    1213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.61
_cell_measurement_theta_min      5.5
_cell_volume                     745.12(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1002
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8417
_diffrn_reflns_theta_full        64.13
_diffrn_reflns_theta_max         64.13
_diffrn_reflns_theta_min         5.50
_diffrn_standards_decay_%        1
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.270
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1095
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1544P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                892
_reflns_number_total             1095
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7182sup1.cif
_cod_data_source_block           I
_cod_database_code               2238987
_cod_database_fobs_code          2238987