Novel naphthyridine-based compounds in small molecular non-doped OLEDs: synthesis, properties and their versatile applications for organic light-emitting diodes
Fernández-Mato, Antonio; Quintela, José M.; Peinador, Carlos; New Journal of Chemistry 36 (2012) 1634–; doi:10.1039/c2nj40279c

data_7052919
_publ_section_title
;
 Novel naphthyridine-based compounds in small molecular non-doped OLEDs:
 synthesis, properties and their versatile applications for organic
 light-emitting diodes
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1634
_journal_paper_doi               10.1039/c2nj40279c
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C51 H27 D8 N7.5 O5'
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_chemical_name_systematic
;
?
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.5210(10)
_cell_angle_beta                 80.3570(10)
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_cell_length_a                   9.2902(2)
_cell_length_b                   13.6836(3)
_cell_length_c                   16.0690(3)
_cell_measurement_reflns_used    5387
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.242
_cell_measurement_theta_min      5.389
_cell_volume                     2007.57(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'omega-phi 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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         28.38
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_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.9793
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             867
_exptl_crystal_size_max          0.23
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_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         9545
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1006P)^2^+0.3911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                7074
_reflns_number_total             9545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40279c.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C51 H27 D8 N7.50 O5'
_cod_database_code               7052919