Crystallography Open Database

Information card for entry 1512138

Preview

Coordinates	1512138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H18 Br4 F12 N6 P2 Ru
Calculated formula	C30 H18 Br4 F12 N6 P2 Ru
Title of publication	Experimental and computational exploration of ground and excited state properties of highly strained ruthenium terpyridine complexes.
Authors of publication	Vallett, Paul J.; Damrauer, Niels H.
Journal of publication	The journal of physical chemistry. A
Year of publication	2013
Journal volume	117
Journal issue	30
Pages of publication	6489 - 6507
a	20.5937 ± 0.0017 Å
b	18.9018 ± 0.0017 Å
c	22.083 ± 0.002 Å
α	90°
β	103.108 ± 0.006°
γ	90°
Cell volume	8372 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1634
Weighted residual factors for all reflections included in the refinement	0.1759
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512138.cif
87843	2013-08-27	cif/ Adding structures of 1512138 via cif-deposit CGI script.	1512138.cif