Restricted rotation in 9-phenyl-anthracenes: a prediction fulfilled.
Nikitin, Kirill; Müller-Bunz, Helge; Ortin, Yannick; Muldoon, Jimmy; McGlinchey, Michael J.; Organic letters 13 (2011) 256–259; doi:10.1021/ol102665y

data_1501884
_publ_section_title
;
 Restricted rotation in 9-phenyl-anthracenes: a prediction fulfilled.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              256
_journal_page_last               259
_journal_paper_doi               10.1021/ol102665y
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '2 (C30 H20), 0.86 (C7 H8), 0.14 (C6 H6)'
_chemical_formula_sum            'C66.86 H47.72'
_chemical_formula_weight         851.06
_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                74.056(2)
_cell_angle_beta                 86.580(1)
_cell_angle_gamma                85.989(1)
_cell_formula_units_Z            2
_cell_length_a                   11.4349(1)
_cell_length_b                   12.9659(2)
_cell_length_c                   16.4853(3)
_cell_measurement_reflns_used    90533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3389
_cell_measurement_theta_min      3.5478
_cell_volume                     2342.31(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            147064
_diffrn_reflns_theta_full        76.53
_diffrn_reflns_theta_max         76.53
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             897.6
_exptl_crystal_size_max          0.3542
_exptl_crystal_size_mid          0.2151
_exptl_crystal_size_min          0.1438
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         9808
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.3207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                8744
_reflns_number_total             9808
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ol102665y_si_002.cif
_cod_data_source_block           mjm350(6)
_cod_database_code               1501884