Sample Originator: Terry L. Threlfalla.
Data Collection: Susanne L. Coles (née Huth)a
Structure Determination: Susanne L. Coles (née Huth)a and Michael B. Hursthousea.
University of Southamptona
C9H8N2O
InChI=1/C9H8N2O/c1-7(12)11-9-5-3-2-4-8(9)6-10/h2-5H,1H3,(H,11,12)
| Identification Number: | 10.5258/ecrystals/1365 |
|---|
| Date Created: | 07 November 2008 |
|---|
| Deposited On: | 30 Mar 2011 17:11 |
|---|
| Deposited By: | Mrs L. Susanne Coles (née) Huth |
|---|
Data collection parameters
| Chemical formula | C9 H8 N2 O |
| Crystal morphology | Cut Needle |
| Crystal system | Orthorhombic |
| Space group symbol | P21 21 21 |
| Cell length a | 3.8114(4) |
| Cell length b | 11.3360(14) |
| Cell length c | 18.3264(17) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0324 |
| R Factor (Obs) | 0.0557 |
| R Factor (All) | 0.0673 |
| Weighted R Factor (Obs) | 0.1262 |
| Weighted R Factor (All) | 0.1319 |
Citation: Coles (née Huth), Susanne L. and Threlfall, Terry L. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1365)
Export as: oreChem EndNote BibTeX ASCII Citation
Repository Staff Only: item control page
