Crystallography Open Database

Information card for entry 7003017

Preview

Coordinates	7003017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H58 Fe P
Calculated formula	C39 H58 Fe P
SMILES	[Fe]123456([P](C)(C)C)c7c(c(cc(c7[c]71[c]2([cH]3[cH]4[cH]5[c]67C(C)C)C(C)C)C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Reduction of terphenyl iron(ii) or cobalt(ii) halides in the presence of trimethylphosphine: an unusual triple dehydrogenation of an alkyl group
Authors of publication	Ni, Chengbao; Ellis, Bobby D.; Stich, Troy A.; Fettinger, James C.; Long, Gary J.; Britt, R. David; Power, Philip P.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	27
Pages of publication	5401 - 5405
a	10.3962 ± 0.0013 Å
b	15.737 ± 0.002 Å
c	22.311 ± 0.003 Å
α	90°
β	95.49 ± 0.002°
γ	90°
Cell volume	3633.4 ± 0.8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
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	0.0384
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179734 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/30.	7003017.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003017.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003017.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7003017.cif