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_1506823
_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'
_chemical_formula_sum            'C8 F4 N2'
_chemical_formula_weight         200.10
_chemical_name_common            tetrafluorophthalonitrile
_chemical_name_systematic
;
3,4,5,6-tetrafluoro-1,2-benzenedicarbonitrile
;
_space_group_IT_number           19
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_cell_measurement_temperature    100(2)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_method       \w-scans
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -11
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.30
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_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.038
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_refine_ls_extinction_expression none
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_refine_ls_structure_factor_coef F
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