Neo-N-confused Phlorins and Phlorinone: Rational Synthesis and Tunable Properties.
Kong, Jiahui; Shao, Jiewei; Li, Chengjie; Qi, Dongdong; Li, Minzhi; Liang, Xu; Zhu, Weihua; Jiang, Jianzhuang; Xie, Yongshu; Organic letters 19 (2017) 650–653; doi:10.1021/acs.orglett.6b03816

data_1545138
_publ_section_title
;
 Neo-N-confused Phlorins and Phlorinone: Rational Synthesis and Tunable
 Properties.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              650
_journal_page_last               653
_journal_paper_doi               10.1021/acs.orglett.6b03816
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C59 H39 F15 N4'
_chemical_formula_weight         1088.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                119.469(3)
_cell_angle_beta                 93.1170(10)
_cell_angle_gamma                105.428(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8688(12)
_cell_length_b                   15.3205(13)
_cell_length_c                   15.3261(15)
_cell_measurement_temperature    298(2)
_cell_volume                     2665.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12936
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_correction_T_min  0.9494
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         8713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1651P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2746
_reflns_number_gt                4238
_reflns_number_total             8713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b03816_si_002.cif
_cod_data_source_block           160118f
_cod_depositor_comments
'Adding full bibliography for 1545137--1545139.cif.'
_cod_database_code               1545138