Crystallography Open Database

Information card for entry 1530695

Preview

Coordinates	1530695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 Fe2 N O6 S2
Calculated formula	C11 H9 Fe2 N O6 S2
SMILES	[Fe]12([Fe]3([S]1CN(C[S]23)CC=C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Toward a tunable synthetic [FeFe] hydrogenase mimic: single-chain nanoparticles functionalized with a single diiron cluster
Authors of publication	Tooley, C. A.; Pazicni, S.; Berda, E. B.
Journal of publication	Polym. Chem.
Year of publication	2015
Journal volume	6
Journal issue	44
Pages of publication	7646
a	6.8072 ± 0.0009 Å
b	18.152 ± 0.002 Å
c	13.3181 ± 0.0016 Å
α	90°
β	90.497 ± 0.004°
γ	90°
Cell volume	1645.6 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300.15 K
Number of distinct elements	6
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	0.038
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
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
171370 (current)	2015-12-09	cif/ Updating files of 1530694, 1530695 Original log message: Adding full bibliography for 1530694--1530695.cif.	1530695.cif
155871	2015-09-11	cif/ Adding structures of 1530694, 1530695 via cif-deposit CGI script.	1530695.cif