Synthesis and Characterization of Quarteranthene: Elucidating the Characteristics of the Edge State of Graphene Nanoribbons at the Molecular Level
Akihito Konishi; Yasukazu Hirao; Kouzou Matsumoto; Hiroyuki Kurata; Ryohei Kishi; Yasuteru Shigeta; Masayoshi Nakano; Kazuya Tokunaga; Kenji Kamada; Takashi Kubo; Journal of the American Chemical Society 135 (2013) 1430–1437; doi:10.1021/ja309599m

data_4119216
_publ_section_title
;
 Synthesis and Characterization of Quarteranthene: Elucidating the
 Characteristics of the Edge State of Graphene Nanoribbons at the
 Molecular Level
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1430
_journal_page_last               1437
_journal_paper_doi               10.1021/ja309599m
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C110 H94 O2'
_chemical_formula_weight         1447.85
_chemical_name_common            quarterantheneperoxide
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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                77.6474(11)
_cell_angle_beta                 89.1137(9)
_cell_angle_gamma                84.1088(11)
_cell_formula_units_Z            2
_cell_length_a                   9.7396(3)
_cell_length_b                   19.3986(7)
_cell_length_c                   21.6326(8)
_cell_measurement_temperature    200(2)
_cell_volume                     3971.4(2)
_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    SYSTEM90
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39061
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.9861
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       prism
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         17985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.016
_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'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2350
_reflns_number_gt                7337
_reflns_number_total             17985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja309599m_si_003.cif
_cod_data_source_block           8
_cod_database_code               4119216