Energy level tuning of blue emitting and electron transporting vinylene bis(vinyl quinolinyl)benzene derivatives: synthesis, characterisation, thin film characterisation and performance in OLEDs
Poopathy Kathirgamanathan; Sivagnanasundram Surendrakumar; Seenivasagam Ravichandran; Muttulingam Kumaraverl; Juan Antipan Lara; Subramaniam Ganeshamurugan; Lisa M. Bushby; Jeremiah P. Tidey; Alexander J. Blake; Journal of Materials Chemistry C 3 (2015) 6652–6667; doi:10.1039/C5TC00932D

data_7234290
_publ_section_title
;
 Energy level tuning of blue emitting and electron transporting vinylene
 bis(vinyl quinolinyl)benzene derivatives: synthesis, characterisation,
 thin film characterisation and performance in OLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6652
_journal_page_last               6667
_journal_paper_doi               10.1039/C5TC00932D
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C40 H28 N2'
_chemical_formula_sum            'C40 H28 N2'
_chemical_formula_weight         536.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_cell_angle_alpha                90
_cell_angle_beta                 90.936(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.8720(15)
_cell_length_b                   7.3042(3)
_cell_length_c                   6.3633(3)
_cell_measurement_reflns_used    2674
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.584
_cell_measurement_theta_min      3.039
_cell_volume                     1341.76(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_molecular_graphics
;
MERCURY, C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, 
G. P. Shields, R. Taylor, M. Towler and J. van de Streek, 
J. Appl. Crystallogr. 2006, 39, 453.
;
_computing_publication_material
;
OLEX2, L. J. Bourhis, O. V. Dolomanov, R. J. Gildea, J. A. K. Howard
and H. Puschmann, Acta Crystallogr., Sect. A 2015, 71, 59. 
;
_computing_structure_refinement
;
SHELXL, G. M. Sheldrick, Acta Crystallogr., Sect. A 2015, 71, 3.
;
_computing_structure_solution
;
SHELXS, G. M. Sheldrick, Acta Crystallogr., Sect. A 2008, 64, 112.
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3271
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9677
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0515121000
_diffrn_orient_matrix_UB_12      0.0478140000
_diffrn_orient_matrix_UB_13      0.0354956000
_diffrn_orient_matrix_UB_21      0.0075325000
_diffrn_orient_matrix_UB_22      -0.0056324000
_diffrn_orient_matrix_UB_23      -0.2390233000
_diffrn_orient_matrix_UB_31      -0.0117990000
_diffrn_orient_matrix_UB_32      0.2053071000
_diffrn_orient_matrix_UB_33      -0.0149280000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8368
_diffrn_reflns_theta_full        74.9072
_diffrn_reflns_theta_max         74.91
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.009
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.3283
_exptl_crystal_description       rod
_exptl_crystal_F_000             565.5789
_exptl_crystal_size_max          0.0647
_exptl_crystal_size_mid          0.0557
_exptl_crystal_size_min          0.0197
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.32
_refine_diff_density_rms         0.06
_refine_ls_d_res_high            0.7985
_refine_ls_d_res_low             14.4341
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.4607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.129
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              36
_reflns_limit_h_min              -35
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_gt                2089
_reflns_number_total             2646
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-6652.cif
_cod_data_source_block           E278-Ph-St
_cod_original_cell_volume        1341.77(11)
_cod_database_code               7234290
_chemical_oxdiff_formula         'C40 H28 N2'
_chemical_oxdiff_usercomment
'PKAJBE, #12822, for JPT/AJB/PK, mounted in fomblin on micromount.'
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
;