Reversible Phase Transitions within Self-Assembled Fibrillar Networks of (R)-18-(n-Alkylamino)octadecan-7-ols in Their Carbon Tetrachloride Gels
V. Ajay Mallia; Paul D. Butler; Bijay Sarkar; K. Travis Holman; Richard G. Weiss; Journal of the American Chemical Society 133 (2011) 15045–15054; doi:10.1021/ja204371b

data_4106798
_publ_contact_author_address
;Dept. of Chemistry, Georgetown University
37th and O St NW, Washington, DC, 20057
USA
;
_publ_contact_author_name        'Richard G. Weiss'
_publ_section_title
;
 Reversible Phase Transitions within Self-Assembled Fibrillar Networks of
 (R)-18-(n-Alkylamino)octadecan-7-ols in Their Carbon Tetrachloride Gels
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15045
_journal_page_last               15054
_journal_paper_doi               10.1021/ja204371b
_journal_volume                  133
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C23 H49 N O'
_chemical_formula_sum            'C23 H49 N O'
_chemical_formula_weight         355.63
_chemical_melting_point          362.3(2)
_chemical_name_systematic        18-(pentylamino)octadecan-7-ol
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.782(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   64.17(4)
_cell_length_b                   4.975(3)
_cell_length_c                   7.285(4)
_cell_measurement_reflns_used    1462
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.647
_cell_measurement_theta_min      5.599
_cell_volume                     2318(2)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics
'X-SEED, L.Barbour (1999); http://x-seed.net/'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART, Bruker APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -76
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7003
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5803
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_description       Plate
_exptl_crystal_F_000             804
_exptl_crystal_recrystallization_method 'Methanol and acetone mixture'
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3903
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1203
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1607P)^2^+13.5433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3560
_refine_ls_wR_factor_ref         0.3765
_reflns_number_gt                2613
_reflns_number_total             3903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204371b_si_002.cif
_cod_data_source_block           HSN-5
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4106798