8,9-Didehydrofluoranthenes as Building Blocks for the Synthesis of Extended Polycyclic Aromatic Hydrocarbons (PAHs)
Neudorff, Wolf Dietrich; Schulte, Niels; Lentz, Dieter; Schlüter, A. Dieter; Organic Letters 3 (2001) 3115–; doi:10.1021/ol016391j

data_1507523
_publ_section_title
;
 8,9-Didehydrofluoranthenes as Building Blocks for the Synthesis of
 Extended Polycyclic Aromatic Hydrocarbons (PAHs)
;
_journal_issue                   20
_journal_name_full               'Organic Letters'
_journal_page_first              3115
_journal_paper_doi               10.1021/ol016391j
_journal_volume                  3
_journal_year                    2001
_chemical_formula_sum            'C42 H24'
_chemical_formula_weight         528.61
_chemical_name_systematic
; 
 7,16-Diphenylfluorantheneo[8,9-k]fluoranthene 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 101.725(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.010(3)
_cell_length_b                   9.2219(16)
_cell_length_c                   20.202(4)
_cell_measurement_reflns_used    1014
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     2738.0(9)
_computing_cell_refinement       'SAINT PLUS (BRUKER-AXS)'
_computing_data_collection       'SMART (BRUKER-AXS)'
_computing_data_reduction        'SAINT PLUS (BRUKER-AXS)'
_computing_molecular_graphics    'ORTEP for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER-AXS SMART 1000 CCD'
_diffrn_measurement_method       'omega scan, 0.3 &#x00B0;'
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22494
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0574P)^2^+0.6837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                4293
_reflns_number_total             6279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol016391j_s2.cif
_cod_data_source_block           diphe
_cod_original_cell_volume        2738.2(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1507523