1,20-Dibromoicosane
Naotake Nakamura; Akira Ohishi; Acta Crystallographica Section E 60 (2004) o1408–o1410; doi:10.1107/S1600536804017556

data_2204071
_publ_section_title
;
 1,20-Dibromoicosane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1408
_journal_page_last               o1410
_journal_paper_doi               10.1107/S1600536804017556
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C20 H40 Br2'
_chemical_formula_moiety         'C20 H40 Br2'
_chemical_formula_sum            'C20 H40 Br2'
_chemical_formula_weight         440.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.50(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.482(4)
_cell_length_b                   5.383(2)
_cell_length_c                   37.412(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      9.5
_cell_volume                     1103.6(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;  MSC/AFC Diffractometer Control Software
   (Molecular Structure Coorporation, 1992)
;
_computing_data_reduction
'CrystalStructure (Molecular Structure Coorporation & Rigaku, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.9540
_diffrn_measured_fraction_theta_max 0.9540
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            3004
_diffrn_reflns_theta_full        70.05
_diffrn_reflns_theta_max         70.05
_diffrn_standards_decay_%        6.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.610
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             460.00
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.62
_refine_ls_extinction_coef       21.3(3)
_refine_ls_extinction_method     '(Larson, 1970)'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2008
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.001Fo^2^ + 5.3\s^2^(Fo) + 0.52]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                1667
_reflns_number_total             2008
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6387.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204071
_cod_database_fobs_code          2204071