(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2310-o2311 [ doi:10.1107/S1600536805019926 ]

7-Amino-3-(3-aminophenyl)-1H-quinazoline-2,4-dithione

Y. Yu, K.-B. Yang, L.-R. Lin, R.-B. Huang and L.-S. Zheng

Online 30 June 2005

Key indicators

Single-crystal X-ray study
T = 273 K
Mean (C-C) = 0.007 Å
R factor = 0.066
wR factor = 0.164
Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1A    ..  H4B     ..       2.02 Ang.  

Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.12       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H3C    ...          ?       

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           26.99
           From the CIF: _reflns_number_total               2884
           Count of symmetry unique reflns         1637
           Completeness (_total/calc)            176.18%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1247
           Fraction of Friedel pairs measured     0.762
           Are heavy atom types Z>Si present        yes

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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