2,4,6-Tris(bromomethyl)-1,3,5-trimethylbenzene
Murray, Pieter; Willans, Charlotte; Bredenkamp, Martin W.; Gertenbach, Jan-André; Acta Crystallographica Section E 63 (2007) o224–o225; doi:10.1107/S1600536806052160

data_2211807
_publ_section_title
;
 2,4,6-Tris(bromomethyl)-1,3,5-trimethylbenzene
;
_journal_coeditor_code           EZ2056
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o224
_journal_page_last               o225
_journal_paper_doi               10.1107/S1600536806052160
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H15 Br3'
_chemical_formula_moiety         'C12 H15 Br3'
_chemical_formula_sum            'C12 H15 Br3'
_chemical_formula_weight         398.97
_chemical_melting_point          185
_chemical_name_common            PMOC2
_chemical_name_systematic
;
2,4,6-Tris(bromomethyl)-1,3,5-trimethylbenzene
;
_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
_cell_angle_alpha                117.452(2)
_cell_angle_beta                 109.115(2)
_cell_angle_gamma                101.278(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3961(16)
_cell_length_b                   9.4512(16)
_cell_length_c                   9.4846(16)
_cell_measurement_reflns_used    3752
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.5
_cell_volume                     643.08(19)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  'publCIF (Westrip, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.038
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7135
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_min         2.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.376
_exptl_absorpt_correction_T_max  0.106
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          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^)+(0.0264P)^2^+0.3185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.065
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                2471
_reflns_number_total             2864
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2056.cif
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_cod_database_fobs_code          2211807