Acta Cryst. (2007). E63, o3829  [ doi:10.1107/S1600536807040068 ]

2-Amino-3,5-dinitrobenzoic acid-ammonia (1/1)

T. Liu and J.-Y. Zhu

Key indicators

• Single-crystal X-ray study
• T = 273 K
• Mean (C-C) = 0.004 Å
• R factor = 0.052
• wR factor = 0.182
• Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N3     -   C2      ..       9.11 su   
PLAT417_ALERT_2_B Short Inter D-H..H-D       H3A    ..  H4C     ..       1.44 Ang. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O2      ..       2.55 Ang. 

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.29      
PLAT334_ALERT_2_C Small Average Benzene C-C Dist.  C1     -C6            1.35 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4C    ..  O3      ..       2.62 Ang. 

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   1 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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