(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2258-o2260 [ doi:10.1107/S1600536805018866 ]

Benzylammonium 2,4-bis(dicyanomethylene)-2,3-dihydroisoindolide

S. P. Conway, A. C. Pratt, C. Long and R. A. Howie

Online 24 June 2005

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.005 Å
R factor = 0.051
wR factor = 0.127
Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT128_ALERT_4_C Non-standard setting of Space group C2/m    ....    I2/m          
PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ...    1857.00 Ang-3 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C5     -   C7      ..       5.28 su    
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         C9     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.18       
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C9     -C10_b         1.37 Ang.  
PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N4     -   H4A    ...       1.02 Ang.  
PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N4     -   H4A_b  ...       1.02 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C5     -   C6     ...       1.42 Ang.  
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C5     -   C7     ...       1.42 Ang.  

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

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