<i>n</i>-Butyl(carboxymethyl)dimethylammonium Bromide and (Carboxymethyl)ethyldimethylammonium Bromide
Rudert, R.; Schulz, B.; Reck, G.; Vollhardt, D.; Kriwanek, J.; Acta Crystallographica Section C 52 (1996) 648–652; doi:10.1107/S0108270195011541

data_2004625
_publ_section_title
;
 <i>n</i>-Butyl(carboxymethyl)dimethylammonium Bromide and
 (Carboxymethyl)ethyldimethylammonium Bromide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              648
_journal_page_last               652
_journal_paper_doi               10.1107/S0108270195011541
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C8 H18 N1 O2 1+, Br1 1-'
_chemical_formula_sum            'C8 H18 Br N O2'
_chemical_formula_weight         240.15
_chemical_name_systematic
;
N-n-Butyl-N,N-dimethylammonio Acetic Acid Bromide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.110(7)
_cell_length_b                   13.428(5)
_cell_length_c                   15.038(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     2243.4(18)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN PROCESS (Fair, 1990)'
_computing_molecular_graphics
'PLATON92  (Spek, 1990) and SCHAKAL92 (Keller, 1992)'
_computing_publication_material  'MolEN CIF IN'
_computing_structure_refinement  'MolEN LSFM'
_computing_structure_solution    'direct methods (MULTAN80; Main et al., 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2244
_diffrn_reflns_theta_max         25.01
_diffrn_standards_decay_%        -1.23
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.596
_exptl_absorpt_correction_T_max  0.366
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   'refined empirical (Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.234
_refine_ls_extinction_coef       0.89E-7
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   2.190
_refine_ls_hydrogen_treatment
;
The positions of atoms H2A and H2B were found by differential
Fourier synthesis, all other positions were calculated and all H atoms
were refined as riding on their parent atoms.
;
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2052
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.045
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2052
_reflns_number_total             2244
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            ka1118.cif
_cod_data_source_block           ruvo4
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        2243(2)
_cod_original_formula_sum        'C8 H18 Br1 N1 O2'
_cod_database_code               2004625