Crystallography Open Database

Information card for entry 7111603

Preview

Coordinates	7111603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H63 N9 O16 Rh2
Calculated formula	C78 H63 N9 O16 Rh2
SMILES	[Rh]1234([Rh]([N]#CC)([O]=C(O1)[C@@H](N1C(=O)c5ccccc5C1=O)Cc1ccccc1)(OC(=[O]2)[C@@H](N1C(=O)c2ccccc2C1=O)Cc1ccccc1)([O]=C(O3)[C@@H](N1C(=O)c2ccccc2C1=O)Cc1ccccc1)OC(=[O]4)[C@@H](N1C(=O)c2ccccc2C1=O)Cc1ccccc1)[N]#CC.N#CC.N#CC.N#CC
Title of publication	The chiral crown conformation in paddlewheel complexes
Authors of publication	DeAngelis, Andrew; Boruta, David T.; Lubin, Jean-Bernard; Plampin, III, James N.; Yap, Glenn P. A.; Fox, Joseph M.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	25
Pages of publication	4541 - 4543
a	12.649 ± 0.004 Å
b	24.398 ± 0.007 Å
c	12.67 ± 0.004 Å
α	90°
β	107.947 ± 0.004°
γ	90°
Cell volume	3720 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1444
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
180230 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16.	7111603.cif
96695	2014-01-29	cif/ Adding structures of 7111600, 7111601, 7111602, 7111603 via cif-deposit CGI script.	7111603.cif