Effects of structural variations on the optical and electronic properties of eumelanin-inspired small molecules
Subhashini Selvaraju; Santosh Adhikari; RaiAnna A. Hopson; Shuo Dai; Arnold L. Rheingold; Mario F. Borunda; Toby L. Nelson; Journal of Materials Chemistry C 4 (2016) 3995–3999; doi:10.1039/C5TC03982G

data_7234722
_publ_section_title
;
 Effects of structural variations on the optical and electronic properties
 of eumelanin-inspired small molecules
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3995
_journal_page_last               3999
_journal_paper_doi               10.1039/C5TC03982G
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C37 H39 N O4'
_chemical_formula_weight         561.69
_chemical_name_common            SSB-10-102
_chemical_name_systematic        Nelson04
_space_group_crystal_system      monoclinic
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_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 98.592(4)
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_cell_formula_units_Z            4
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_cell_length_c                   14.2792(10)
_cell_measurement_reflns_used    4360
_cell_measurement_temperature    100(2)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
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_refine_ls_R_factor_all          0.1031
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.8700P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_database_code               7234722
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