(Carboxymethyl)dimethylundecylammonium Bromide
Rudert, R.; Schulz, B.; Reck, G.; Vollhardt, D.; Kriwanek, J.; Acta Crystallographica Section C 51 (1995) 768–770; doi:10.1107/S0108270194011443

data_2003406
_publ_section_title
;
 (Carboxymethyl)dimethylundecylammonium Bromide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              768
_journal_page_last               770
_journal_paper_doi               10.1107/S0108270194011443
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C15 H32 Br N O2'
_chemical_formula_weight         338.34
_chemical_name_systematic
;
N-n-octyl-N,N-dimethylammonio acetic acid bromide
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                89.89(5)
_cell_angle_beta                 84.06(4)
_cell_angle_gamma                81.94(8)
_cell_formula_units_Z            2
_cell_length_a                   6.791(3)
_cell_length_b                   7.554(4)
_cell_length_c                   18.304(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      10
_cell_measurement_theta_min      16
_cell_volume                     924.6(8)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(MULTAN,_Main_et_al.,_1980)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3335
_diffrn_reflns_theta_max         25.08
_diffrn_standards_decay_%        -6.69
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  0.0183
_exptl_absorpt_correction_T_min  0.0042
_exptl_absorpt_correction_type   empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.7110
_refine_diff_density_min         -1.4800
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       5.1E-7
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   0.928
_refine_ls_hydrogen_treatment    'H atoms treated using a riding model'
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2926
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo)] where \s(Fo^2^) = [\s^2^(I) + (p*Fo^2^)^2^] and p =
 0.04
;
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          2926
_reflns_number_total             3233
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            se1072.cif
_cod_data_source_block           ruvo11
_cod_original_cell_volume        924.7(9)
_cod_original_formula_sum        'C15 H32 Br1 N1 O2'
_cod_database_code               2003406