Crystallography Open Database

Information card for entry 1513634

Preview

Coordinates	1513634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H63 B Cl F4 N15 Rh2
Calculated formula	C80 H63 B Cl F4 N15 Rh2
SMILES	[Rh]123([Rh]4([n]5c6c7[n]4cccc7c4nc7c(nc4c6ccc5)cc4ccccc4c7)(N(C=[N]3c3ccc(cc3)C)c3ccc(cc3)C)N(C=[N]1c1ccc(cc1)C)c1ccc(cc1)C)(Cl)[n]1c3c4[n]2cccc4c2c(nc4c(n2)cc2c(c4)cccc2)c3ccc1.[B](F)(F)(F)[F-].C(#N)C.N#CC.CC#N
Title of publication	Directional charge transfer and highly reducing and oxidizing excited states of new dirhodium(ii,ii) complexes: potential applications in solar energy conversion
Authors of publication	Li, Zhanyong; Leed, Nicholas A.; Dickson-Karn, Nicole M.; Dunbar, Kim R.; Turro, Claudia
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	2
Pages of publication	727
a	10.056 ± 0.002 Å
b	19.244 ± 0.004 Å
c	19.431 ± 0.004 Å
α	97.18 ± 0.03°
β	94.07 ± 0.03°
γ	102.62 ± 0.03°
Cell volume	3621.8 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1547
Weighted residual factors for all reflections included in the refinement	0.1677
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.41328 Å
Has coordinates	Yes
Has disorder	No
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.	1513634.cif
105091	2014-03-11	cif/ Adding structures of 1513630, 1513631, 1513632, 1513633, 1513634 via cif-deposit CGI script.	1513634.cif