Crystallography Open Database

Information card for entry 4025880

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Coordinates	4025880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Fe N4 O6.55
Calculated formula	C22 H22 Fe N4 O6.55
Title of publication	Ferrocene-Bis(thymine/uracil) Conjugates: Base Pairing Directed, Spacer Dependent Self-Assembly and Supramolecular Packing
Authors of publication	Amit N. Patwa; Rajesh G. Gonnade; Vaijayanti A. Kumar; Mohan M. Bhadbhade; Krishna N. Ganesh
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	8705 - 8708
a	11.529 ± 0.005 Å
b	12.016 ± 0.005 Å
c	16.731 ± 0.007 Å
α	90°
β	109.697 ± 0.007°
γ	90°
Cell volume	2182.2 ± 1.6 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.257
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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