Crystallography Open Database

Information card for entry 1513633

Preview

Coordinates	1513633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H53 B2 F8 N13 Rh2
Calculated formula	C68 H53 B2 F8 N13 Rh2
SMILES	[Rh]123([Rh]4([N]#CC)([N](=CN2c2ccc(C)cc2)c2ccc(cc2)C)(N(c2ccc(cc2)C)C=[N]1c1ccc(cc1)C)[n]1c2c5[n]4cccc5c4nc5c(nc4c2ccc1)cccc5)[n]1c2c4[n]3cccc4c3c(nc4c(n3)cccc4)c2ccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
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	50.745 ± 0.01 Å
b	19.81 ± 0.004 Å
c	13.614 ± 0.003 Å
α	90°
β	99.7 ± 0.03°
γ	90°
Cell volume	13490 ± 5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.107
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1589
Weighted residual factors for all reflections included in the refinement	0.1962
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
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.	1513633.cif
105091	2014-03-11	cif/ Adding structures of 1513630, 1513631, 1513632, 1513633, 1513634 via cif-deposit CGI script.	1513633.cif