Synthesis and Photochemical Properties of 12-Substituted versus 13-Substituted Chlorins
Olga Mass; Marcin Ptaszek; Masahiko Taniguchi; James R. Diers; Hooi Ling Kee; David F. Bocian; Dewey Holten; Jonathan S. Lindsey; Journal of Organic Chemistry 74 (2009) 5276–5289; doi:10.1021/jo900706x

data_4024679
_publ_section_title
;
Synthesis and Photochemical Properties of 12-Substituted versus
13-Substituted Chlorins
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5276
_journal_page_last               5289
_journal_paper_doi               10.1021/jo900706x
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C40 H36 N4 O '
_chemical_formula_sum            'C40 H36 N4 O'
_chemical_formula_weight         588.74
_chemical_name_systematic        ?
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.8794(17)
_cell_angle_beta                 91.7001(17)
_cell_angle_gamma                97.8616(16)
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_cell_length_a                   7.8310(3)
_cell_length_b                   16.8429(7)
_cell_length_c                   25.4999(10)
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_cell_measurement_theta_max      23.77
_cell_measurement_theta_min      2.36
_cell_volume                     3196.6(2)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device       'Bruker-Nonius X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_max         26.36
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.06
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+0.0005F^2^) '
_refine_ls_weighting_scheme      sigma
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_reflns_number_gt                7582
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_reflns_threshold_expression     'Inet > 1.0\s(Inet)'
_cod_data_source_file            jo900706x_si_002.cif
_cod_data_source_block           x06043
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19
;
_cod_original_formula_sum        'C40 H36 N4 O '
_cod_database_code               4024679