Unexpected liquid crystalline behaviour of three-ring bent-core mesogens: bis(4-subst.-phenyl) 2-methyl-iso-phthalates
Weissflog, Wolfgang; Baumeister, Ute; Tamba, Maria-Gabriela; Pelzl, Gerhard; Kresse, Horst; Friedemann, Rudolf; Hempel, Günther; Kurz, Ricardo; Roos, Matthias; Merzweiler, Kurt; Jákli, Antal; Zhang, Cuiyu; Diorio, Nicholas; Stannarius, Ralf; Eremin, Alexey; Kornek, Ulrike; Soft Matter 8 (2012) 2671–; doi:10.1039/c2sm07064b

data_1515352
_publ_section_title
;
 Unexpected liquid crystalline behaviour of three-ring bent-core mesogens:
 bis(4-subst.-phenyl) 2-methyl-iso-phthalates
;
_journal_issue                   9
_journal_name_full               'Soft Matter'
_journal_page_first              2671
_journal_paper_doi               10.1039/c2sm07064b
_journal_volume                  8
_journal_year                    2012
_chemical_formula_sum            'C27 H24 O6'
_chemical_formula_weight         444.46
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   7.4360(5)
_cell_length_b                   27.0637(18)
_cell_length_c                   10.9270(8)
_cell_measurement_temperature    220(2)
_cell_volume                     2199.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10751
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.095
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                1522
_reflns_number_total             2177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sm07064b.txt
_cod_data_source_block           c:\x-step\ipds3403
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               1515352