Crystallography Open Database

Information card for entry 1530694

Preview

Coordinates	1530694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H7 Fe2 N O6 S2
Calculated formula	C11 H7 Fe2 N O6 S2
SMILES	C([Fe]12(C#[O])(C#[O])[Fe]3(C#[O])(C#[O])(C#[O])[S]1CN(C[S]23)CC#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	9.127 ± 0.002 Å
b	9.176 ± 0.002 Å
c	10.453 ± 0.003 Å
α	102.454 ± 0.009°
β	105.352 ± 0.009°
γ	97.467 ± 0.009°
Cell volume	807.9 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300.15 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	0.0525
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	1530694.cif
155871	2015-09-11	cif/ Adding structures of 1530694, 1530695 via cif-deposit CGI script.	1530694.cif