Sample Originator: Terry L. Threlfalla.
Data Collection: Susanne L. Hutha
Structure Determination: Susanne L. Hutha and Michael B. Hursthousea.
University of Southamptona
C13H10N4O5
InChI=1/C13H10N4O5/c18-13(14-9-3-1-5-11(7-9)16(19)20)15-10-4-2-6-12(8-10)17(21)22/h1-8,14-15H/q-5
| Identification Number: | 10.5258/ecrystals/687 |
|---|
| Date Created: | 08 November 2008 |
|---|
| Deposited On: | 03 Apr 2009 11:07 |
|---|
| Deposited By: | Mrs L. Susanne Coles (née) Huth |
|---|
Data collection parameters
| Chemical formula | C13 H10 N4 O5 |
| Crystal morphology | Needle |
| Crystal system | Monoclinic |
| Space group symbol | I2 |
| Cell length a | 6.7095(3) |
| Cell length b | 4.7163(3) |
| Cell length c | 20.0338(13) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 92.902(4) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0321 |
| R Factor (Obs) | 0.0444 |
| R Factor (All) | 0.0567 |
| Weighted R Factor (Obs) | 0.0853 |
| Weighted R Factor (All) | 0.0927 |
Citation: Huth, Susanne L. and Threlfall, Terry L. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/687)
Export as: oreChem EndNote BibTeX ASCII Citation
Repository Staff Only: item control page
