Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile
Hibbs, David E.; Overgaard, Jacob; Platts, James A.; Waller, Mark P.; Hursthouse, Michael B.; The Journal of Physical Chemistry B 108 (2004) 3663–; doi:10.1021/jp037700l

data_1506822
_publ_section_title
;
 Experimental and Theoretical Charge Density Studies of
 Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile
;
_journal_issue                   11
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              3663
_journal_paper_doi               10.1021/jp037700l
_journal_volume                  108
_journal_year                    2004
_chemical_formula_moiety         'C8 F4 N2, C8 F4 N2'
_chemical_formula_sum            'C16 F8 N4'
_chemical_formula_weight         400.20
_chemical_name_common            tetrafluoroisophthalonitrile
_chemical_name_systematic
;
2,4,5,6-tetrafluoro-1,3-benzenedicarbonitrile
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_l_min       -42
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_diffrn_reflns_theta_max         45.3
_diffrn_reflns_theta_min         2.7
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_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0
_refine_ls_extinction_expression none
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_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)]'
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