Hexaazaphenalene derivatives: one-pot synthesis, hydrogen-bonded chiral helix, and fluorescence properties.
Suzuki, Shuichi; Fukui, Kozo; Fuyuhiro, Akira; Sato, Kazunobu; Takui, Takeji; Nakasuji, Kazuhiro; Morita, Yasushi; Organic letters 12 (2010) 5036–5039; doi:10.1021/ol102200v

data_1503278
_publ_section_title
;
 Hexaazaphenalene derivatives: one-pot synthesis, hydrogen-bonded chiral
 helix, and fluorescence properties.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5036
_journal_page_last               5039
_journal_paper_doi               10.1021/ol102200v
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C9.50 H14 N3 '
_chemical_formula_sum            'C9.5 H14 N3'
_chemical_formula_weight         170.24
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   10.4770(16)
_cell_length_b                   10.4770(16)
_cell_length_c                   15.328(3)
_cell_measurement_reflns_used    6741
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     1457.1(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      200.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14390
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2226
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1051P)^2^+0.1594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2081
_reflns_number_gt                1392
_reflns_number_total             2226
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol102200v_si_001.cif
_cod_data_source_block           TBHAP-H
_cod_original_formula_sum        'C9.50 H14 N3 '
_cod_database_code               1503278