Alert level B
PLAT410_ALERT_2_B Short Intra H...H Contact H2 .. H13 .. 1.86 Ang.
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| Bond precision: | C-C = 0.0051 A | Wavelength=0.71073 |
| Cell: | a=18.8707(11) | b=13.9159(8) | c=12.4345(7) |
| alpha=90 | beta=95.581(3) | gamma=90 |
| Calculated | Reported | |
| Volume | 3249.9(3) | 3249.8(3) |
| Space group | C 2/c | C 2/c |
| Hall group | -C 2yc | -C 2yc |
| Moiety formula | C50 H32 N2 | C50 H32 N2 |
| Sum formula | C50 H32 N2 | C50 H32 N2 |
| Mr | 660.78 | 660.78 |
| Dx,g cm-3 | 1.350 | 1.351 |
| Z | 4 | 4 |
| Mu (mm-1) | 0.078 | 0.078 |
| F000 | 1384.0 | 1384.0 |
| F000' | 1384.50 | |
| h,k,lmax | 22,16,14 | 22,16,14 |
| Nref | 2972 | 2900 |
| Tmin,Tmax | 0.991,0.992 | 0.952,0.991 |
| Tmin' | 0.955 |
| Correction method= 'MULTI-SCAN' |
| Data completeness= Ratio = 0.976 | Theta(max)= 25.350 |
| R(reflections)= 0.0579( 1261) | wR2(reflections)= 0.1311( 2900) |
| S = 0.963 | Npar= 235 |
The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level B
PLAT410_ALERT_2_B Short Intra H...H Contact H2 .. H13 .. 1.86 Ang.
| Author Response: H2 and H13 are intrinsically close as a result of the structure. This collision causes a torsion of the molecule which still keeps the two hydrogens close. |
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.142 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.14 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 43 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5
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 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
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