Columnar bent-core liquid crystals with two oxadiazole units and two or four alkyl chains and their phase-dependent fluorescence
Gallardo, Hugo; Ferreira, Marli; Westphal, Eduard; Ballottin, Mariana Victoria; Bechtold, Ivan H.; Bortoluzzi, Adailton J.; Mezalira, Daniela Zambelli; New J. Chem. 41 (2017) 11766–11777; doi:10.1039/C7NJ00548B

data_7056586
_publ_section_title
;
 Columnar bent-core liquid crystals with two oxadiazole units and two or
 four alkyl chains and their phase-dependent fluorescence
;
_journal_issue                   20
_journal_name_full               'New J. Chem.'
_journal_page_first              11766
_journal_page_last               11777
_journal_paper_doi               10.1039/C7NJ00548B
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C34 H37 N5 O6'
_chemical_formula_sum            'C34 H37 N5 O6'
_chemical_formula_weight         611.68
_chemical_name_systematic
;
1,3-bis[5-(4-(hexyloxy)phenyl)-1,3,4-oxadiazol-2-yl]benzene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2016-10-01 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.007(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.583(2)
_cell_length_b                   10.9650(10)
_cell_length_c                   14.503(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.16
_cell_measurement_theta_min      5.50
_cell_volume                     3189.2(6)
_computing_cell_refinement
;
SET4 in CAD-4 Software  (Enraf-Nonius, 1989)   
;
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CAD-4 Enraf-Nonius Diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3258
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.969
_diffrn_reflns_theta_min         2.031
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1136P)^2^+4.2817P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2109
_reflns_number_total             3125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00548b2.cif
_cod_data_source_block           H-2C6
_cod_database_code               7056586
_shelxl_version_number           2012-9
_shelx_res_checksum              27308