Crystallography Open Database

Information card for entry 4081158

Preview

Coordinates	4081158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H26 Cl5 N3 O6 Rh2
Calculated formula	C36 H26 Cl5 N3 O6 Rh2
SMILES	[Rh]12345[Rh]([O]=C(O1)C)([O]=C(O2)C)(OC(=[O]3)C)[n]1c2[n]4c(c3c5cccc3Cl)ccc2c(c2c1nc(cc2)c1ccccc1Cl)c1ccccc1.ClC(Cl)Cl
Title of publication	Cyclometalation of Anthyridine-Based Ligands with Dirhodium Acetates: Structure and Catalytic Activity
Authors of publication	Huang, Da-wei; Lo, Ying-Hao; Liu, Yi-Hung; Peng, Shie-Ming; Liu, Shiuh-Tzung
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	14
Pages of publication	4009
a	8.4304 ± 0.0003 Å
b	19.6265 ± 0.0006 Å
c	22.0923 ± 0.0008 Å
α	90°
β	99.117 ± 0.004°
γ	90°
Cell volume	3609.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
178700 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/11.	4081158.cif
88015	2013-08-27	cif/ Adding structures of 4081157, 4081158, 4081159 via cif-deposit CGI script.	4081158.cif