Equatorenes: Synthesis and Properties of Chiral Naphthalene, Phenanthrene, Chrysene, and Pyrene Possessing Bis(1-adamantyl) Groups at the Peri-position
Koji Yamamoto; Naohiro Oyamada; Sheng Xia; Yuta Kobayashi; Masahiko Yamaguchi; Hiroaki Maeda; Hiroshi Nishihara; Tadafumi Uchimaru; Eunsang Kwon; Journal of the American Chemical Society 135 (2013) 16526–16532; doi:10.1021/ja407800e

data_4121082
_publ_section_title
;
 Equatorenes: Synthesis and Properties of Chiral Naphthalene,
 Phenanthrene, Chrysene, and Pyrene Possessing Bis(1-adamantyl) Groups at
 the Peri-position
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16526
_journal_page_last               16532
_journal_paper_doi               10.1021/ja407800e
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C36 H38'
_chemical_formula_weight         470.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                73.120(5)
_cell_angle_beta                 78.356(6)
_cell_angle_gamma                67.336(5)
_cell_formula_units_Z            6
_cell_length_a                   12.5764(13)
_cell_length_b                   15.3973(16)
_cell_length_c                   22.439(2)
_cell_measurement_reflns_used    35554
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.00
_cell_volume                     3816.9(7)
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed x-ray tube'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42021
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         17396
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+8.2740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2082
_reflns_number_gt                13225
_reflns_number_total             17396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja407800e_si_005.cif
_cod_data_source_block           ydkr
_cod_database_code               4121082