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_1503279
_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         'C28 H49 Cl2 N7 '
_chemical_formula_sum            'C28 H49 Cl2 N7'
_chemical_formula_weight         554.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.484(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.412(7)
_cell_length_b                   19.626(11)
_cell_length_c                   13.146(8)
_cell_measurement_reflns_used    6920
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.7
_cell_volume                     3071(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SYSTEM90
_diffrn_ambient_temperature      200.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30227
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6964
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1123P)^2^+3.5341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2281
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol102200v_si_002.cif
_cod_data_source_block           TBHAP-NEt4
_cod_original_formula_sum        'C28 H49 Cl2 N7 '
_cod_database_code               1503279