4-(4-tert-Butylbenzyl)-1-neopentyl-1,2,4-triazolium bromide
Albert, Daniel R.; Gau, Michael; Rajaseelan, Edward; IUCrData 10 (2025) x250092–; doi:10.1107/S2414314625000926

data_1573866
_publ_section_title
;
 4-(4-tert-Butylbenzyl)-1-neopentyl-1,2,4-triazolium bromide
;
_journal_coeditor_code           HB4505
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x250092
_journal_paper_doi               10.1107/S2414314625000926
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C18 H28 N3 +, Br -'
_chemical_formula_moiety         'C18 H28 N3 +, Br -'
_chemical_formula_sum            'C18 H28 Br N3'
_chemical_formula_weight         366.34
_chemical_name_systematic
;
4-(4-<i>tert</i>-Butylbenzyl)-1-neopentyl-1,2,4-triazolium bromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9741(2)
_cell_length_b                   6.38420(10)
_cell_length_c                   10.07410(10)
_cell_measurement_reflns_used    11602
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.3920
_cell_measurement_theta_min      2.9120
_cell_volume                     963.03(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.134a (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.134a (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.134a (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14617
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.473
_diffrn_reflns_theta_min         2.951
_exptl_absorpt_coefficient_mu    2.898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[SCALE3 ABSPACK in CrysAlis PRO (Rigaku OD, 2024)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.869
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.31(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3683
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0959P)^2^+0.2583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                3564
_reflns_number_total             3683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4505.cif
_cod_data_source_block           I
_cod_database_code               1573866
_shelx_hkl_checksum              28799
_shelx_res_checksum              91963