Oxidation of rubrene, and implications for device stability
Ly, Jack T.; Lopez, Steven A.; Lin, Janice B.; Kim, Jae Joon; Lee, Hyunbok; Burnett, Edmund K.; Zhang, Lei; Aspuru-Guzik, Alán; Houk, K. N.; Briseno, Alejandro L.; Journal of Materials Chemistry C 6 (2018) 3757–; doi:10.1039/C7TC05775J

data_7237063
_publ_section_title
;
 Oxidation of rubrene, and implications for device stability
;
_journal_issue                   14
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3757
_journal_paper_doi               10.1039/C7TC05775J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C36 H22 O, 0.5(C6 H14)'
_chemical_formula_sum            'C39 H29 O'
_chemical_formula_weight         513.62
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2014/7 and CIFFIX'
_audit_update_record
;
2017-07-13 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                107.9737(8)
_cell_angle_beta                 106.6706(7)
_cell_angle_gamma                100.7463(8)
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_cell_length_c                   13.9270(2)
_cell_measurement_reflns_used    6210
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1362.13(4)
_computing_cell_refinement       '<i>SCALEPACK</i> (Otwinowski & Minor, 2006)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1998)'
_computing_data_reduction        '<i>DENZO-SMN</i> (Otwinowski & Minor, 2006)'
_computing_molecular_graphics    '<i>XP in SHELXTL</i> (Sheldrick, 2008a)'
_computing_publication_material
'<i>SHELX</i> (Sheldrick, 2008a) and <i>CIFFIX</i> (Parkin, 2013)'
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_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2008a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans at fixed \c = 55\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34739
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.507
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_diffrn_source                   'fine-focus sealed-tube'
_exptl_absorpt_coefficient_mu    0.073
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_exptl_absorpt_correction_T_min  0.841
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_exptl_absorpt_process_details   '<i>SADABS</i> (Sheldrick, 2008b)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       'cut rod'
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_refine_diff_density_rms         0.051
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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
'w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+0.2618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4675
_reflns_number_total             6261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc05775j2.cif
_cod_data_source_block           k14123u
_cod_original_cell_volume        1362.13(3)
_cod_database_code               7237063
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              3537