Oligofluorene with multiple spiro-connections: its and their use in blue and white OLEDs
Xia, Debin; Duan, Chunbo; Liu, Shihui; Ding, Dongxue; Baumgarten, Martin; Wagner, Manfred; Schollmeyer, Dieter; Xu, Hui; Müllen, Klaus; New Journal of Chemistry 43 (2019) 3788–; doi:10.1039/C8NJ06135A

data_7058148
_publ_section_title
;
 Oligofluorene with multiple spiro-connections: its and their use in blue
 and white OLEDs
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3788
_journal_paper_doi               10.1039/C8NJ06135A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C117 H88'
_chemical_formula_sum            'C117 H88'
_chemical_formula_weight         1493.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1j8hbm
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-06-23 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                114.305(5)
_cell_angle_beta                 110.247(5)
_cell_angle_gamma                90.152(5)
_cell_formula_units_Z            2
_cell_length_a                   18.8798(13)
_cell_length_b                   18.9690(12)
_cell_length_c                   20.2269(15)
_cell_measurement_reflns_used    26175
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.15
_cell_volume                     6104.1(8)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT-2014
_diffrn_ambient_temperature      203(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_av_unetI/netI     0.1672
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60453
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.390
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.046
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.813
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         29346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.2521
_refine_ls_R_factor_gt           0.1122
_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^)+(0.1656P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2794
_refine_ls_wR_factor_ref         0.3632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8229
_reflns_number_total             29346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj06135a2.cif
_cod_data_source_block           5-Spiro
_cod_depositor_comments          'Adding full bibliography for 7058148.cif.'
_cod_database_code               7058148
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2014-3
_shelx_res_checksum              56660
_shelx_fab_checksum              40429