Efficient Blue and Yellow Organic Light-Emitting Diodes Enabled by Aggregation-Induced Emission.
Venkatramaiah, N.; Kumar, G. Dinesh; Chandrasekaran, Yogesh; Ganduri, Ramesh; Patil, Satish; ACS applied materials & interfaces 10 (2018) 3838–3847; doi:10.1021/acsami.7b11025

data_4514374
_publ_section_title
;
 Efficient Blue and Yellow Organic Light-Emitting Diodes Enabled by
 Aggregation-Induced Emission.
;
_journal_issue                   4
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              3838
_journal_page_last               3847
_journal_paper_doi               10.1021/acsami.7b11025
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C50 H35 N3 O2'
_chemical_formula_sum            'C50 H35 N3 O2'
_chemical_formula_weight         709.81
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
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_cell_measurement_reflns_used    4489
_cell_measurement_temperature    100(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.541
_cell_volume                     4080.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcaliber, Eos, Nova'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32086
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_exptl_absorpt_coefficient_mu    0.071
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_exptl_absorpt_correction_T_min  0.95053
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_exptl_absorpt_process_details
'CrysAlisPro 1 .171. 38. 41 (Rigaku Oxford Diffraction 2015) Emphirical absorption correction using spherical harmonic, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.23
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7190
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+33.0450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             7190
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_cod_depositor_comments
'Adding full bibliography for 4514373--4514374.cif.'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C48C(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C29C(H29C), C41C(H41C), C35C(H35C), C38C(H38C), C33C(H33C), C36C(H36C),
 C32C(H32C), C11C(H11C), C30C(H30C), C26C(H26C), C27C(H27C), C5C(H5C),
 C14C(H14C), C10C(H10C), C2C(H2C), C8C(H8C), C3C(H3C), C17C(H17C), C4C(H4C),
 C9C(H9C), C15C(H15C), C16C(H16C), C23C(H23C), C22C(H22C), C20C(H20C),
 C21C(H21C), C50C(H50C), C49C(H49C), C46C(H46C), C47C(H47C)
2.c Idealised Me refined as rotating group:
 C51C(H51A,H51B,H51C)
;
_shelx_res_checksum              27044
_shelx_hkl_checksum              15734
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'