Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C7H12N2O7
InChI=1/C4H6O6.C3H6N2O/c5-1(3(7)8)2(6)4(9)10;6-3-4-1-2-5-3/h1-2,5-6H,(H,7,8)(H,9,10);1-2H2,(H2,4,5,6)/t1-,2-;/m0./s1
| Identification Number: | 10.5258/ecrystals/527 |
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| Date Created: | 14 July 2008 |
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| Deposited On: | 14 Jul 2008 17:33 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C7 H12 N2 O7 |
| Crystal morphology | |
| Crystal system | orthorhombic |
| Space group symbol | P212121 |
| Cell length a | 5.3880(13) |
| Cell length b | 9.921(3) |
| Cell length c | 18.265(5) |
| 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 | |
| R Factor (Obs) | 0.0311 |
| R Factor (All) | 0.0322 |
| Weighted R Factor (Obs) | 0.0814 |
| Weighted R Factor (All) | 0.0823 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/527)
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