Synthesis of a C(56)H(40) hydrocarbon bearing a 54-carbon framework of C(60).
Wang, Kung K.; Wang, Yu-Hsuan; Yang, Hua; Akhmedov, Novruz G.; Petersen, Jeffrey L.; Organic letters 11 (2009) 2527–2530; doi:10.1021/ol900749a

data_1503945
_publ_section_title
;
 Synthesis of a C(56)H(40) hydrocarbon bearing a 54-carbon framework of
 C(60).
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2527
_journal_page_last               2530
_journal_paper_doi               10.1021/ol900749a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C25 H22 O6'
_chemical_formula_weight         418.43
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.2870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.180(3)
_cell_length_b                   8.3440(6)
_cell_length_c                   14.4486(9)
_cell_measurement_reflns_used    7067
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.24
_cell_volume                     4370.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14465
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4970
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.8710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                3408
_reflns_number_total             4970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol900749a_si_002.cif
_cod_data_source_block           hy20ccd
_cod_original_cell_volume        4370.4(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1503945