Crystallography Open Database

Information card for entry 1542290

Preview

Coordinates	1542290.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 Cl3 N3 O3 Re
Calculated formula	C15 H9 Cl3 N3 O3 Re
SMILES	[Re]1([n]2c(c3[n]1ccc(c3)C#N)cccc2)(C#[O])(C#[O])(C#[O])Cl.ClCCl
Title of publication	Orientation of Cyano-Substituted Bipyridine Re(I)fac-Tricarbonyl Electrocatalysts Bound to Conducting Au Surfaces
Authors of publication	Clark, Melissa L.; Rudshteyn, Benjamin; Ge, Aimin; Chabolla, Steven A.; Machan, Charles W.; Psciuk, Brian T.; Song, Jia; Canzi, Gabriele; Lian, Tianquan; Batista, Victor S.; Kubiak, Clifford P.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2016
Journal volume	120
Journal issue	3
Pages of publication	1657
a	10.7568 ± 0.0008 Å
b	11.9888 ± 0.0009 Å
c	14.3677 ± 0.0012 Å
α	90°
β	108.538 ± 0.003°
γ	90°
Cell volume	1756.7 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.019
Residual factor for significantly intense reflections	0.0148
Weighted residual factors for significantly intense reflections	0.0277
Weighted residual factors for all reflections included in the refinement	0.0287
Goodness-of-fit parameter for all reflections included in the refinement	1.0388
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
177425 (current)	2016-03-04	cif/ Updating files of 1542290, 1542291 Original log message: Adding full bibliography for 1542290--1542291.cif.	1542290.cif
174582	2016-01-20	cif/ Adding structures of 1542290 via cif-deposit CGI script.	1542290.cif