Crystallography Open Database

Information card for entry 7218943

Preview

Coordinates	7218943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H55 F6 N3 O7 P2 Ru S2
Calculated formula	C70 H55 F6 N3 O7 P2 Ru S2
SMILES	C1(c2ccc(cc2)C)=[NH][Ru]2([CH]3=C(c4c(ccc5c4cccc5)[P]2(c2ccccc2)c2ccccc2)c2ccccc2C=C3)([N]#Cc2ccc(cc2)C)([N]#Cc2ccc(cc2)C)[P](c2ccccc2)(c2ccccc2)O1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Investigation of binap-based hydroxyphosphine arene‒ruthenium(ii) complexes as catalysts for nitrile hydration
Authors of publication	Tomás-Mendivil, Eder; Menéndez-Rodríguez, Lucía; Francos, Javier; Crochet, Pascale; Cadierno, Victorio
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	108
Pages of publication	63466
a	11.4467 ± 0.0003 Å
b	15.3307 ± 0.0006 Å
c	17.6643 ± 0.0006 Å
α	83.794 ± 0.003°
β	87.765 ± 0.002°
γ	86.541 ± 0.003°
Cell volume	3074.41 ± 0.18 Å³
Cell temperature	123.6 K
Ambient diffraction temperature	123.6 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
180520 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89.	7218943.cif
127976	2014-11-28	cif/ Adding structures of 7218943 via cif-deposit CGI script.	7218943.cif