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99SRC425(1199) - C~23~H~21~Fe~N~3~O~3~

Sample Originator: James H. R. Tuckera.

Data Collection: Thomas Gelbrichb and Michael B. Hursthouseb

Structure Determination: Thomas Gelbrichb.

University of Birminghama
University of Southamptonb

C~23~H~21~Fe~N~3~O~3~

InChI=1/C18H14N3O2.C5H5.Fe.H2O/c22-17(13-7-2-1-3-8-13)20-15-11-6-12-16(19-15)21-18(23)14-9-4-5-10-14;1-2-4-5-3-1;;/h1-12H,(H2,19,20,21,22,23);1-5H;;1H2

Date Created:07 December 1999
Deposited On:23 Dec 2014 11:04
Deposited By:Mr Steve Lamond

Data collection parameters

Chemical formulaC23 H21 Fe N3 O3
Crystal morphology
Crystal systemMonoclinic
Space group symbolP2(1)/c
Cell length a12.9524(6)
Cell length b17.6853(8)
Cell length c9.3650(4)
Cell angle alpha90.00
Cell angle beta110.787(3)
Cell angle gamma90.00
Data collection temperature150(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0474
R Factor (All)0.0995
Weighted R Factor (Obs)0.0941
Weighted R Factor (All)0.1071

Citation: Tucker, James H. R. and Gelbrich, Thomas and Hursthouse, Michael B. (1999) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/809/)
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Available Files

Final Result

99SRC425.cif19k
99SRC425.cml8k

Validation

99SRC425_checkcif.htm10k

Refinement

99SRC425.res7k

Processing

99SRC425.HKL466k

Other Files

99SRC425.DOC79k
99SRC425.inchi2k
99SRC425.mol4k
99SRC425_ellipsoid.gif20k

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