Crystallography Open Database

Information card for entry 1515565

Preview

Coordinates	1515565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H61 Fe2
Calculated formula	C34 H61 Fe2
SMILES	[c]12([c]3([cH]4[c]5([cH]1[Fe]1672345[Fe]2345([c]8([c]2([cH]3[c]4([cH]58)C(C)(C)C)C(C)(C)C)C(C)(C)C)([H]1)([H]6)[H]7)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Reactivity studies on [Cp′FeI]2: From iron hydrides to P4-activation
Authors of publication	Walter, Marc D.; Grunenberg, Jörg; White, Peter S.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	11
Pages of publication	2120
a	10.2629 ± 0.0002 Å
b	12.4476 ± 0.0003 Å
c	14.5233 ± 0.0003 Å
α	112.514 ± 0.002°
β	91.655 ± 0.002°
γ	105.741 ± 0.002°
Cell volume	1631.16 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515565.cif
111864	2014-04-28	cif/ Adding structures of 1515565, 1515566, 1515567 via cif-deposit CGI script.	1515565.cif