Crystallography Open Database

Information card for entry 1532505

Preview

Coordinates	1532505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H49 Fe O3 P Si5
Calculated formula	C22 H49 Fe O3 P Si5
SMILES	[Fe]([P]1C([Si](C)(C)C)([Si](C)(C)C)CCC1([Si](C)(C)C)[Si](C)(C)C)([Si](C)(C)C)(C#[O])(C#[O])C#[O]
Title of publication	Persistent four-coordinate iron-centered radical stabilized by π-donation
Authors of publication	Sunada, Yusuke; Ishida, Shintaro; Hirakawa, Fumiya; Shiota, Yoshihito; Yoshizawa, Kazunari; Kanegawa, Shinji; Sato, Osamu; Nagashima, Hideo; Iwamoto, Takeaki
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	1
Pages of publication	191
a	11.1846 ± 0.0009 Å
b	11.2283 ± 0.001 Å
c	14.972 ± 0.002 Å
α	83.758 ± 0.015°
β	76.946 ± 0.013°
γ	60.902 ± 0.008°
Cell volume	1600.5 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175939 (current)	2016-02-05	cif/ Updating files of 1532503, 1532504, 1532505, 1532506 Original log message: Adding full bibliography for 1532503--1532506.cif.	1532505.cif
158408	2015-09-26	cif/ Adding structures of 1532503, 1532504, 1532505, 1532506 via cif-deposit CGI script.	1532505.cif