Crystallography Open Database

Information card for entry 4112493

Preview

Coordinates	4112493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H41 Fe N2 O P Si
Calculated formula	C32 H41 Fe N2 O P Si
SMILES	[Fe]12345([P](c6ccccc6)(c6ccccc6)C6N([Si]1(C)C)C=CC(=C6)N(C)C)(C#[O])[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Phosphasilaferracyclopropane: An Activator of Small Molecules Having Polarized Single, Double, and Aromatic Unsaturated Bonds
Authors of publication	Masaaki Okazaki; Kyeong A Jung; Kazuyuki Satoh; Hiroshi Okada; Junpei Naito; Tadahiro Akagi; Hiromi Tobita; Hiroshi Ogino
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	5060 - 5061
a	10.934 ± 0.006 Å
b	15.733 ± 0.005 Å
c	17.676 ± 0.006 Å
α	90°
β	91.16 ± 0.04°
γ	90°
Cell volume	3040 ± 2 Å³
Cell temperature	423.2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	1.671
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112493.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112493.cif
64884	2012-08-30	cif/ Adding structures of 4112493 via cif-deposit CGI script.	4112493.cif