Sample Originator: Riccardo Montisa.
Data Collection: Callum S. Hookb
Structure Determination: Callum S. Hookb, Peter N. Hortona and Michael B. Hursthousea.
University of Southamptona
Backwell Schoolb
C8H8O4
InChI=1/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
| Identification Number: | 10.5258/ecrystals/344 |
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| Date Created: | 31 July 2007 |
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| Deposited On: | 21 Jan 2008 15:31 |
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| Deposited By: | Dr Louise Male |
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Data collection parameters
| Chemical formula | C8 H8 O4 |
| Crystal morphology | Slab |
| Crystal system | Monoclinic |
| Space group symbol | P 2(1)/c |
| Cell length a | 3.9766(3) |
| Cell length b | 16.1062(13) |
| Cell length c | 11.5115(9) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.407(5) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0303 |
| R Factor (Obs) | 0.0511 |
| R Factor (All) | 0.0840 |
| Weighted R Factor (Obs) | 0.1165 |
| Weighted R Factor (All) | 0.1333 |
Citation: Montis, Riccardo and Hook, Callum S. and Horton, Peter N. and Hursthouse, Michael B. (2007) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/344)
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