Crystallography Open Database

Information card for entry 4122387

Preview

Coordinates	4122387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H45 Cl N2 O P2 Ru S
Calculated formula	C61 H45 Cl N2 O P2 Ru S
SMILES	[Ru](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(/C=C/c1ccc2ccc3cccc4ccc1c2c34)([n]1snc2ccccc12)C#[O]
Title of publication	A Chromo-Fluorogenic Synthetic "Canary" for CO Detection Based on a Pyrenylvinyl Ruthenium(II) Complex.
Authors of publication	Moragues, María E; Toscani, Anita; Sancenón, Félix; Mart\?ínez-Máñez, Ramón; White, Andrew J. P.; Wilton-Ely, James D E T
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	34
Pages of publication	11930 - 11933
a	10.14297 ± 0.00019 Å
b	15.8652 ± 0.0003 Å
c	15.3256 ± 0.0003 Å
α	90°
β	93.3717 ± 0.0017°
γ	90°
Cell volume	2461.93 ± 0.08 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	8
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.0583
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
179025 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/23.	4122387.cif
123009	2014-09-06	cif/ Updating files of 4122387, 4122388 Original log message: Adding full bibliography for 4122387--4122388.cif.	4122387.cif
122072	2014-08-18	cif/ Adding structures of 4122387, 4122388 via cif-deposit CGI script.	4122387.cif