Crystallography Open Database

Information card for entry 1532503

Preview

Coordinates	1532503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H80 Fe2 O6 P2 Si8
Calculated formula	C38 H80 Fe2 O6 P2 Si8
SMILES	[Fe]([Fe](P1C([Si](C)(C)C)([Si](C)(C)C)CCC1([Si](C)(C)C)[Si](C)(C)C)(C#[O])(C#[O])C#[O])(P1C([Si](C)(C)C)([Si](C)(C)C)CCC1([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	15.6926 ± 0.0012 Å
b	17.5019 ± 0.0012 Å
c	21.2042 ± 0.0017 Å
α	90°
β	110.633 ± 0.0014°
γ	90°
Cell volume	5450.2 ± 0.7 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.1764
Weighted residual factors for all reflections included in the refinement	0.1846
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	1532503.cif
158408	2015-09-26	cif/ Adding structures of 1532503, 1532504, 1532505, 1532506 via cif-deposit CGI script.	1532503.cif