Crystallography Open Database

Information card for entry 7012179

Preview

Coordinates	7012179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.5 H42.5 Cl1.5 Fe N4 O8
Calculated formula	C38.5 H42.5 Cl1.5 Fe N4 O8
Title of publication	Organometallic β-turn mimetics. A structural and spectroscopic study of inter-strand hydrogen bonding in ferrocene and cobaltocenium conjugates of amino acids and dipeptides
Authors of publication	van Staveren, Dave R.; Weyhermüller, Thomas; Metzler-Nolte, Nils
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	2
Pages of publication	210
a	12.7711 ± 0.0008 Å
b	16.4209 ± 0.001 Å
c	18.2693 ± 0.0012 Å
α	90°
β	93.44 ± 0.01°
γ	90°
Cell volume	3824.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for all reflections	0.1551
Weighted residual factors for significantly intense reflections	0.1266
Goodness-of-fit parameter for all reflections	1.022
Goodness-of-fit parameter for significantly intense reflections	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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