Crystallography Open Database

Information card for entry 7026760

Preview

Coordinates	7026760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H37 Cl2 N3 O2 P2 Ru
Calculated formula	C48 H37 Cl2 N3 O2 P2 Ru
SMILES	c1ccc2c3c4c(c(c2)N(=O)=O)ccc[n]4[Ru]([n]13)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl
Title of publication	Novel ruthenium(II) complexes with substituted 1,10-phenanthroline or 4,5-diazafluorene linked to a fullerene as highly active second order NLO chromophores.
Authors of publication	Valore, Adriana; Balordi, Marcella; Colombo, Alessia; Dragonetti, Claudia; Righetto, Stefania; Roberto, Dominique; Ugo, Renato; Benincori, Tiziana; Rampinini, Giovanni; Sannicolò, Francesco; Demartin, Francesco
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	42
Pages of publication	10314 - 10318
a	15.502 ± 0.003 Å
b	17.677 ± 0.004 Å
c	15.861 ± 0.003 Å
α	90°
β	105.97 ± 0.03°
γ	90°
Cell volume	4178.6 ± 1.6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	7
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	0.2222
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	0.722
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
179973 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/67.	7026760.cif
93592	2014-01-13	cif/ Adding structures of 7026760 via cif-deposit CGI script.	7026760.cif