(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1187-o1189 [ doi:10.1107/S1600536805009347 ]

O-(2,3,4,5,6-Pentafluorobenzyl)hydroxylaminium chloride

M. Gdaniec

Online 31 March 2005

Key indicators

Single-crystal X-ray study
T = 130 K
Mean (C-C) = 0.004 Å
R factor = 0.039
wR factor = 0.090
Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.55 Ratio

Author Response: In this structure there are two groups with hydrogen atoms: CH~2~ and terminal NH~3~. The CH2 group shows displacement parameters in the range 0.011-0.026 whereas higher displacement parameters (0.047 - 0.061) are observed for the ammonium group which may show some torsional disorder.


Alert level C
PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N1     -   H1B    ...       1.01 Ang.  
PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N1     -   H1C    ...       1.02 Ang.  

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion