C~5~H~4~N~4~O~3~ - C5H4N4O3

Sample Originator: Robert W. Lancastera.

Data Collection: Peter N. Hortonb and Michael B. Hursthouseb

Structure Determination: Peter N. Hortonb.

University College Londona
University of Southamptonb



Controlled Keywords:organic compounds
Date Created:13 January 2005
Deposited On:16 Feb 2010 16:23
Deposited By:Mr Steve Lamond

Depositor Comments

The hydrogen atoms were placed in idealised positions but were then allowed to be freely refined.

Data collection parameters

Chemical formulaC5 H4 N4 O3
Crystal morphologySlab
Crystal systemmonoclinic
Space group symbolP2(1)/n
Cell length a6.2302(19)
Cell length b7.2368(11)
Cell length c13.113(12)
Cell angle alpha90.00
Cell angle beta90.85(4)
Cell angle gamma90.00
Data collection temperature120(2)

Refinement results

Solution figure of merit0.0519
R Factor (Obs)0.0675
R Factor (All)0.0771
Weighted R Factor (Obs)0.1731
Weighted R Factor (All)0.1780

Citation: Lancaster, Robert W. and Horton, Peter N. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1136/)
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