1,3,5-Tris(bromomethyl)-2,4,6-trimethoxybenzene
Koch, Niklas; Seichter, Wilhelm; Mazik, Monika; Acta Crystallographica Section E 69 (2013) o679–; doi:10.1107/S1600536813008441

data_2238120
_publ_section_title
;
 1,3,5-Tris(bromomethyl)-2,4,6-trimethoxybenzene
;
_journal_coeditor_code           ZS2251
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o679
_journal_paper_doi               10.1107/S1600536813008441
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H15 Br3 O3'
_chemical_formula_moiety         'C12 H15 Br3 O3'
_chemical_formula_sum            'C12 H15 Br3 O3'
_chemical_formula_weight         446.94
_chemical_melting_point          398
_chemical_name_systematic
;
1,3,5-Tris(bromomethyl)-2,4,6-trimethoxybenzene
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.433(2)
_cell_angle_beta                 92.903(2)
_cell_angle_gamma                97.510(2)
_cell_formula_units_Z            6
_cell_length_a                   9.7508(5)
_cell_length_b                   15.0974(7)
_cell_length_c                   16.5500(7)
_cell_measurement_reflns_used    9450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      2.38
_cell_volume                     2184.29(18)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0372
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_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44729
_diffrn_reflns_theta_full        28.90
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    8.308
_exptl_absorpt_correction_T_max  0.2126
_exptl_absorpt_correction_T_min  0.0919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         11474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0264P)^2^+3.7624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0698
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_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_database_code               2238120
_cod_database_fobs_code          2238120