2,5-Bis[5-(3,5-dido-decyl-oxyphen-yl)-1,3,4-oxa-diazol-2-yl]-3,6-di-methyl-pyrazine.
Joa, Benedikt; Schollmeyer, Dieter; Detert, Heiner; IUCrData 8 (2023) x230034–; doi:10.1107/S2414314623000342

data_1569777
_publ_section_title
;
 2,5-Bis[5-(3,5-dido-decyl-oxyphen-yl)-1,3,4-oxa-diazol-2-yl]-3,6-di-methyl-pyrazine.
;
_journal_coeditor_code           BT4131
_journal_issue                   'Pt 1'
_journal_name_full               IUCrData
_journal_page_first              x230034
_journal_paper_doi               10.1107/S2414314623000342
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C70 H112 N6 O6'
_chemical_formula_moiety         'C70 H112 N6 O6'
_chemical_formula_sum            'C70 H112 N6 O6'
_chemical_formula_weight         1133.65
_chemical_melting_point          399
_chemical_name_systematic
;
2,5-Bis[5-(3,5-didodecyloxyphenyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylpyrazine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90.553(3)
_cell_angle_beta                 91.592(3)
_cell_angle_gamma                106.047(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1119(3)
_cell_length_b                   9.5566(3)
_cell_length_c                   22.2332(8)
_cell_measurement_reflns_used    12421
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      71.54
_cell_measurement_theta_min      1.99
_cell_volume                     1655.50(10)
_computing_cell_refinement
;
X-Area <i>Recipe</i> (Stoe & Cie, 2019)
;
_computing_data_collection
;
X-Area <i>WinXpose</i> (Stoe & Cie, 2019)
;
_computing_data_reduction
;
X-Area <i>Integrate</i> (Stoe & Cie, 2019)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46250
_diffrn_reflns_theta_full        67.973
_diffrn_reflns_theta_max         67.973
_diffrn_reflns_theta_min         1.988
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0817P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                3360
_reflns_number_total             5582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4131.cif
_cod_data_source_block           I
_cod_database_code               1569777
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              90941
_shelx_res_checksum              76344