Steric Modulations in the Reversible Dimerizations of Phenalenyl Radicals via Unusually Weak Carbon-Centered π- and σ-Bonds
V. Zaitsev; S. V. Rosokha; M. Head-Gordon; J. K. Kochi; Journal of Organic Chemistry 71 (2006) 520–526; doi:10.1021/jo051612a

data_4021380
_publ_section_title
;
 Steric Modulations in the Reversible Dimerizations of Phenalenyl
 Radicals via Unusually Weak Carbon-Centered \p- and \s-Bonds
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              520
_journal_page_last               526
_journal_paper_doi               10.1021/jo051612a
_journal_volume                  71
_journal_year                    2006
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C21 H26'
_chemical_formula_sum            'C21 H26'
_chemical_formula_weight         278.42
_chemical_name_systematic
;
  2,5-ditertbutylphenalene"
;
_space_group_IT_number           60
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_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.4353(12)
_cell_length_b                   10.5395(7)
_cell_length_c                   21.014(2)
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.34
_cell_volume                     3418.6(4)
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.060
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             1216
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_obs          0.0734
_refine_ls_shift/esd_max         0.081
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+2.2303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2253
_refine_ls_wR_factor_obs         0.1872
_reflns_number_observed          2600
_reflns_number_total             4014
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jo051612asi20050803_085946.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+2.2303P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+2.2303P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4021380