Role of steric hindrance in the newman-kwart rearrangement and in the synthesis and photophysical properties of arylsulfanyl tetrapyrazinoporphyrazines.
Novakova, Veronika; Miletin, Miroslav; Filandrová, Tereza; Lenčo, Juraj; R°užička, Aleš; Zimcik, Petr; The Journal of organic chemistry 79 (2014) 2082–2093; doi:10.1021/jo402791c

data_4029132
_publ_section_title
;
 Role of steric hindrance in the newman-kwart rearrangement and in the
 synthesis and photophysical properties of arylsulfanyl
 tetrapyrazinoporphyrazines.
;
_journal_issue                   5
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2082
_journal_page_last               2093
_journal_paper_doi               10.1021/jo402791c
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C34 H42 N4 S2'
_chemical_formula_sum            'C34 H42 N4 S2'
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_cell_angle_alpha                90
_cell_angle_beta                 123.062(5)
_cell_angle_gamma                90
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_cell_length_a                   12.2601(9)
_cell_length_b                   9.4289(6)
_cell_length_c                   16.6880(4)
_cell_measurement_temperature    150(1)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_theta_max         27.50
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_exptl_absorpt_coefficient_mu    0.193
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
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_exptl_crystal_size_min          0.41
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_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0376
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.6729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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_cod_database_code               4029132