Synthesis and structure of 1,1',1''-[(2-bromo-eth-oxy)methane-tri-yl]tri-benzene and 1,1',1''-[(2-iodoeth-oxy)methane-tri-yl]tri-benzene.
Fischer, Julian; Hebenbrock, Marian; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 214–218; doi:10.1107/S2056989025001124

data_2023401
_publ_section_title
;
 Synthesis and structure of
 1,1',1''-[(2-bromo-eth-oxy)methane-tri-yl]tri-benzene and
 1,1',1''-[(2-iodoeth-oxy)methane-tri-yl]tri-benzene.
;
_journal_coeditor_code           YY2014
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              214
_journal_page_last               218
_journal_paper_doi               10.1107/S2056989025001124
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C21 H19 Br O'
_chemical_formula_moiety         'C21 H19 Br O'
_chemical_formula_sum            'C21 H19 Br O'
_chemical_formula_weight         367.27
_chemical_name_systematic
;
1,1',1''-[(2-Bromoethoxy)methanetriyl]tribenzene
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 107.5120(10)
_cell_angle_gamma                90
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_cell_length_b                   10.5517(3)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
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_cell_volume                     3376.32(16)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2021)
;
_computing_data_collection
;
<i>APEX4</i> (Bruker, 2021)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2021)
;
_computing_molecular_graphics
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SHELXTL (sheldrick, 2008)
;
_computing_publication_material
;
<i>APEX4</i> (Bruker, 2021), <i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/1</i> (Sheldrick, 2015b)
;
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;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
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'Bruker D8 Venture with Photon III CMOS detector'
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_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.224
_diffrn_source                   'microfocus source'
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_exptl_absorpt_correction_T_max  0.0496
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;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.400
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_refine_ls_number_reflns         7760
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_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0318
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+1.5246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2023401--2023402.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_estimated_absorpt_t_max   0.559
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