Crystallography Open Database

Information card for entry 7024394

Preview

Coordinates	7024394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 Cl F6 N4 P Ru
Calculated formula	C22 H20 Cl F6 N4 P Ru
SMILES	[Ru]1234567(Cl)=C8N9Cc%10c(cccc%10)CN%10C=7N(C[c]71[c]2(CN8C=C9)[cH]3[cH]4[cH]5[cH]67)C=C%10.[P](F)(F)(F)(F)(F)[F-]
Title of publication	A new binding geometry for an ortho-xylylene-linked bis(NHC)cyclophane: a ruthenium(II) complex with a chelating (eta(1)-NHC)2:eta(6)-arene ligand.
Authors of publication	Baker, Murray V.; Brown, David H.; Haque, Rosenani A.; Skelton, Brian W.; White, Allan H.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	1
Pages of publication	70 - 72
a	10.9815 ± 0.0006 Å
b	13.6028 ± 0.0008 Å
c	15.4744 ± 0.0009 Å
α	90°
β	95.016 ± 0.001°
γ	90°
Cell volume	2302.7 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7024394.cif
92468	2014-01-12	cif/ Adding structures of 7024394, 7024395 via cif-deposit CGI script.	7024394.cif