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; Růžička, Aleš; Zimcik, Petr; The Journal of organic chemistry 79 (2014) 2082–2093; doi:10.1021/jo402791c

data_4029134
_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_sum            'C30 H46 N4 S2'
_chemical_formula_weight         526.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
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_cell_length_b                   28.901
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       10
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_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.209
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.296
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6198
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_refine_ls_R_factor_all          0.0664
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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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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