New electroluminescent bipolar compounds for balanced charge-transport and tuneable colour in organic light emitting diodes: triphenylamine?oxadiazole?fluorene triad molecules
Kamtekar, Kiran T.; Wang, Changsheng; Bettington, Sylvia; Batsanov, Andrei S.; Perepichka, Igor F.; Bryce, Martin R.; Ahn, Jin H.; Rabinal, Mohammad; Petty, Michael C.; Journal of Materials Chemistry 16 (2006) 3823–; doi:10.1039/b604543j

data_7203401
_publ_section_title
;
 New electroluminescent bipolar compounds for balanced charge-transport
 and tuneable colour in organic light emitting diodes:
 triphenylamine?oxadiazole?fluorene triad molecules
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3823
_journal_paper_doi               10.1039/b604543j
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety         'C43 H49 Br N2 O'
_chemical_formula_sum            'C43 H49 Br N2 O'
_chemical_formula_weight         689.75
_chemical_melting_point          407.6(5)
_chemical_name_common
;
2-(4-tert-Butylphenyl)-5-(4-(9,9-dihexyl-2-bromofluoren-7-
yl)phenyl)-1,3,4-oxadiazole
;
_chemical_name_systematic
; 2-(4-tert-Butylphenyl)-5-[4-(9,9-dihexyl-2-bromofluoren-7-
yl)phenyl]-1,3,4-oxadiazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 93.84(1)
_cell_angle_gamma                94.38(1)
_cell_formula_units_Z            2
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_cell_length_b                   12.714(3)
_cell_length_c                   13.128(4)
_cell_measurement_reflns_used    993
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      12.08
_cell_volume                     1806.0(11)
_computing_cell_refinement       'SMART version 5.625 (Bruker, 2001)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL version 6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 6K CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32533
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.8594
_exptl_absorpt_correction_T_min  0.7113
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'XPREP v.6.12 (Bruker,2001), R(int)=0.061 before correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       trapetsoid
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         10531
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                7932
_reflns_number_total             10531
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b604543j.txt
_cod_data_source_block           (13)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203401