Sample Originator: Emma Shepherda and Jeremy D. Kilburna.
Data Collection: Thomas Gelbricha
Structure Determination: Thomas Gelbricha and Michael B. Hursthousea.
University of Southamptona
(C5H8NO3)-(C4H12N)+
InChI=1/C5H9NO3.C4H12N/c1-3(5(8)9)6-4(2)7;1-5(2,3)4/h3H,1-2H3,(H,6,7)(H,8,9);1-4H3/t3-;/m1./s1
| Identification Number: | 10.5258/ecrystals/405 |
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| Date Created: | 13 April 2000 |
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| Deposited On: | 18 Apr 2008 14:36 |
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| Deposited By: | Dr Thomas Gelbrich |
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Data collection parameters
| Chemical formula | C9 H20 N2 O3 |
| Crystal morphology | |
| Crystal system | orthorhombic |
| Space group symbol | P21212 |
| Cell length a | 18.5858(10) |
| Cell length b | 7.6490(3) |
| Cell length c | 8.0285(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 150(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0385 |
| R Factor (All) | 0.0520 |
| Weighted R Factor (Obs) | 0.0920 |
| Weighted R Factor (All) | 0.0970 |
Citation: Gelbrich, Thomas and Shepherd, Emma and Hursthouse, Michael B. and Kilburn, Jeremy D. (2000) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/405)
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