Subtle structural changes in octupolar merocyanine dyes influence the photosensitized production of singlet oxygen.
Bregnhøj, Mikkel; Pimenta, Frederico M.; Poronik, Yevgen M.; Gryko, Daniel T.; Ogilby, Peter R.; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 14 (2015) 1138–1146; doi:10.1039/c5pp00080g

data_1519453
_publ_section_title
;
 Subtle structural changes in octupolar merocyanine dyes influence the
 photosensitized production of singlet oxygen.
;
_journal_issue                   6
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              1138
_journal_page_last               1146
_journal_paper_doi               10.1039/c5pp00080g
_journal_volume                  14
_journal_year                    2015
_chemical_formula_moiety         '(C45 H45 N3 O3), 1.5 (C4 H8 O2)'
_chemical_formula_sum            'C51 H57 N3 O6'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-04-03 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.863(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   23.897(5)
_cell_measurement_temperature    296(2)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.672
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.2383
_diffrn_reflns_laue_measured_fraction_full 0.672
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_diffrn_reflns_limit_h_max       31
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_diffrn_reflns_theta_max         47.141
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_exptl_absorpt_coefficient_mu    0.611
_exptl_crystal_colour            black
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_exptl_crystal_description       'black prism'
_exptl_crystal_F_000             3456
_platon_squeeze_details
;
12 ethyl acetate molecules per unit cell were removed from the electron
density using SQUEEZE.
;
_refine_diff_density_max         0.166
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                931
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5pp00080g2.cif
_cod_data_source_block           74_1_b_sqd
_cod_depositor_comments          'Adding full bibliography for 1519453.cif.'
_cod_database_code               1519453
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
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