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_4119215
_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            'C94 H74'
_chemical_formula_weight         1203.53
_chemical_name_common            quarteranthene
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9458(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3333(7)
_cell_length_b                   36.817(2)
_cell_length_c                   19.2308(14)
_cell_measurement_reflns_used    17220
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      54.8
_cell_measurement_theta_min      6.1
_cell_volume                     6559.7(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    directMethod
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_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  0.1744
_diffrn_reflns_av_sigmaI/netI    0.1489
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64344
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9864
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       prism
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         14923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.2470
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.002
_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          0.1836
_refine_ls_wR_factor_ref         0.2493
_reflns_number_gt                4981
_reflns_number_total             14923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja309599m_si_002.cif
_cod_data_source_block           3a
_cod_original_cell_volume        6559.6(8)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4119215