1,24-Dibromotetracosane
Naotake Nakamura; Akira Ohishi; Acta Crystallographica Section E 61 (2005) o2447–o2449; doi:10.1107/S1600536805021379

data_2206467
_publ_section_title
;
 1,24-Dibromotetracosane
;
_journal_coeditor_code           IS6099
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2447
_journal_page_last               o2449
_journal_paper_doi               10.1107/S1600536805021379
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C24 H48 Br2'
_chemical_formula_moiety         'C24 H48 Br2'
_chemical_formula_sum            'C24 H48 Br2'
_chemical_formula_weight         496.45
_chemical_name_systematic
;
1,24-Dibromotetracosane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.07(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.482(3)
_cell_length_b                   5.381(2)
_cell_length_c                   43.859(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      9.2
_cell_volume                     1291.9(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992)
;
_computing_data_reduction
'CrystalStructure (Molecular Structure Corporation & Rigaku, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>, 1996)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_measured_fraction_theta_full 0.9626
_diffrn_measured_fraction_theta_max 0.9626
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            4250
_diffrn_reflns_theta_full        70.82
_diffrn_reflns_theta_max         70.82
_diffrn_standards_decay_%        14.04
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.992
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             524.00
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.26
_refine_ls_extinction_coef       19.0(2)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2320
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 8.45\s^2^(Fo) + 0.525]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                1525
_reflns_number_total             2374
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is6099.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206467
_cod_database_fobs_code          2206467