(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1837-o1839 [ doi:10.1107/S1600536804021890 ]

4-Methoxy-N,N'-diphenylbenzamidine

A. J. Bortoluzzi, A. Echevarria and C. E. Rodrigues-Santos

Online 25 September 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.043
wR factor = 0.126
Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95

Author Response: The data collection was carried out to \O angle of 25.17\% and the value of 0.95 is usual for data set of monoclinic system collected from an CAD4 diffractometer.


Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.66 Ratio

Author Response: Some C atoms (C13, C14 and C27) have high U~eq~ if compared with others C atoms in the list. It induces a high value of the ratio reported by PLATON.

PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors  for        C13

Author Response: The C atoms, C13 and C14 have high U~eq~, but these atoms belong to aromatic ring and this U~eq~ value does not mean that wrong atom type was assigned.


PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C11

Author Response: This alert does not proceed. See the U~eq~ list below.


PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N1     -   H1N    ...       1.02 Ang.

Author Response: This H atom clearly appears as first peak after Fourier difference and it is involved in the intermolecular H-bond.



   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 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
   3 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
   0 ALERT type 4 Improvement, methodology, query or suggestion