Synthesis, crystal structure and Hirshfeld surface analysis of 2-(perfluorophenyl)acetamide in comparison with some related compounds
Novikov, Anton P.; Bezdomnikov, Alexey A.; Grigoriev, Mikhail S.; German, Konstantin E.; Acta Crystallographica Section E 78 (2022) 80–83; doi:10.1107/S2056989021013359

data_2243957
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 2-(perfluorophenyl)acetamide in comparison with some related compounds
;
_journal_coeditor_code           ZV2012
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              80
_journal_page_last               83
_journal_paper_doi               10.1107/S2056989021013359
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C8 H4 F5 N O'
_chemical_formula_moiety         'C8 H4 F5 N O'
_chemical_formula_sum            'C8 H4 F5 N O'
_chemical_formula_weight         225.12
_chemical_name_common
;
2-(Perfluorophenyl)acetamide
;
_chemical_name_systematic
;
2-(2,3,4,5,6-Pentafluorophenyl)acetamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.870(2)
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_cell_length_a                   14.4934(5)
_cell_length_b                   5.8247(2)
_cell_length_c                   9.7836(3)
_cell_measurement_reflns_used    2651
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.77
_cell_volume                     825.83(5)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
SAINT (Bruker, 2008)
;
_computing_data_reduction
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SAINT (Bruker, 2008)
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_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS  (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
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'Bruker KAPPA APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_min         4.166
_diffrn_source_current           30.0
_diffrn_source_power             1.5
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_exptl_absorpt_coefficient_mu    0.196
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;
(SADABS; Bruker, 2008)
;
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'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.2972P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments          'Adding full bibliography for 2243957.cif.'
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_shelx_estimated_absorpt_t_min   0.962
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