Liquid crystalline macrocycles containing phenylpyrimidine unitsElectronic supplementary information (ESI) available: the procedures and analytical data for all compounds and a table with selected bond distances and bond angles of the crystal structure of compound C are available as supplementary data. See http://www.rsc.org/suppdata/jm/b2/b210271d/
Neumann, Bernhard; Hegmann, Torsten; Wagner, Christoph; Ashton, Peter R.; Wolf, Raik; Tschierske, Carsten; Journal of Materials Chemistry 13 (2003) 778–; doi:10.1039/b210271d

data_7204554
_publ_section_title
;
 Liquid crystalline macrocycles containing phenylpyrimidine
 unitsElectronic supplementary information (ESI) available: the
 procedures and analytical data for all compounds and a table with
 selected bond distances and bond angles of the crystal structure of
 compound C are available as supplementary data. See
 http://www.rsc.org/suppdata/jm/b2/b210271d/
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              778
_journal_paper_doi               10.1039/b210271d
_journal_volume                  13
_journal_year                    2003
_chemical_formula_sum            'C36 H44 N4 O10'
_chemical_formula_weight         692.75
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9755(15)
_cell_length_b                   16.220(3)
_cell_length_c                   23.691(7)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_volume                     3449.0(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1987
_diffrn_reflns_av_sigmaI/netI    0.1686
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11807
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.830
_refine_ls_R_factor_all          0.1691
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                1015
_reflns_number_total             2616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210271d.txt
_cod_data_source_block           x:
_cod_original_cell_volume        3449.0(14)
_cod_original_sg_symbol_H-M      Pcab
_cod_database_code               7204554