Crystallography Open Database

Information card for entry 1545699

Preview

Coordinates	1545699.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ain875
Formula	C50 H46 Co4 N10 O8
Calculated formula	C50 H46 Co4 N10 O8
SMILES	[Co]1234567([Co]89%10%11%12%13([Co]%14%151([Co]28([O]39)([O]6%14)([O]%11%15)(Oc1[n]%13cccc1)([n]1ccccc1)[n]1c(O4)cccc1)([O]5%10)(Oc1[n]7cccc1)([n]1ccccc1)[n]1ccccc1O%12)[n]1ccccc1)[n]1ccccc1.n1ccccc1.n1ccccc1
Title of publication	Synthetic Control and Empirical Prediction of Redox Potentials for Co4O4 Cubanes over a 1.4 V Range: Implications for Catalyst Design and Evaluation of High-Valent Intermediates in Water Oxidation
Authors of publication	Nguyen, Andy Ich; Wang, Jianing; Levine, Daniel S.; Ziegler, Micah S.; Tilley, T. Don
Journal of publication	Chem. Sci.
Year of publication	2017
a	11.6403 ± 0.0003 Å
b	11.6403 ± 0.0003 Å
c	17.0402 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2308.89 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0233
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0577
Weighted residual factors for all reflections included in the refinement	0.0585
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
195271 (current)	2017-04-08	cif/ Adding structures of 1545698, 1545699, 1545700, 1545701, 1545702, 1545703, 1545704 via cif-deposit CGI script.	1545699.cif