Crystallography Open Database

Information card for entry 4109921

Preview

Coordinates	4109921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N10 Na2 O4 Ru
Calculated formula	C16 H14 N10 Na2 O4 Ru
SMILES	[Ru]1(C#N)(C#N)(C#N)(C#N)[n]2ccnc3c2c2c(c4c3nccn4)ncc[n]12.[Na]([OH2])[OH2].[Na]([OH2])[OH2]
Title of publication	Photophysical and Structural Properties of Cyanoruthenate Complexes of Hexaazatriphenylene
Authors of publication	Juan-Manuel Herrera; Simon J. A. Pope; Anthony J. H. M. Meijer; Timothy L. Easun; Harry Adams; Wassim Z. Alsindi; Xue-Zhong Sun; Michael W. George; Stephen Faulkner; Michael D. Ward
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	11491 - 11504
a	9.862 ± 0.003 Å
b	16.668 ± 0.005 Å
c	13.171 ± 0.004 Å
α	90°
β	107.354 ± 0.005°
γ	90°
Cell volume	2066.5 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0464
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
178845 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99.	4109921.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109921.cif
58700	2012-05-30	cif/ Adding structures of 4109921 via cif-deposit CGI script.	4109921.cif