Crystallography Open Database

Information card for entry 1515566

Preview

Coordinates	1515566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H62 Fe2
Calculated formula	C34 H62 Fe2
SMILES	[Fe]12345678([Fe]9%10%11%12([c]%13([cH]%12[c]%11([cH]%10[c]9%13C(C)(C)C)C(C)(C)C)C(C)(C)C)([H]5)([H]6)([H]7)[H]8)[c]5([cH]4[c]3([cH]2[c]15C(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	9.0398 ± 0.0002 Å
b	9.0398 ± 0.0002 Å
c	40.2263 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3287.21 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0262
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1515566.cif
111864	2014-04-28	cif/ Adding structures of 1515565, 1515566, 1515567 via cif-deposit CGI script.	1515566.cif