Crystallography Open Database

Information card for entry 1515567

Preview

Coordinates	1515567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H58 Fe2 P4
Calculated formula	C34 H58 Fe2 P4
SMILES	[c]12([c]3([cH]4[c]5([cH]1[Fe]1672345[P]23[P]41[P]16[P]72[Fe]2567341[c]1([c]2([cH]5[c]6([cH]71)C(C)(C)C)C(C)(C)C)C(C)(C)C)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	13.3878 ± 0.0003 Å
b	13.7768 ± 0.0003 Å
c	19.6471 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3623.73 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1515567.cif
111864	2014-04-28	cif/ Adding structures of 1515565, 1515566, 1515567 via cif-deposit CGI script.	1515567.cif