Crystallography Open Database

Information card for entry 1513096

Preview

Coordinates	1513096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H54 N6 O18 Rh2
Calculated formula	C66 H54 N6 O18 Rh2
SMILES	[Rh]1234([Rh]([O]=C(O1)CCN1C(=O)c5c6c(C1=O)cccc6ccc5)([O]=C(O2)CCN1C(=O)c2c5c(C1=O)cccc5ccc2)(OC(=[O]3)CCN1C(=O)c2c3c(C1=O)cccc3ccc2)(OC(=[O]4)CCN1C(=O)c2c3c(C1=O)cccc3ccc2)[O]=CN(C)C)[O]=CN(C)C
Title of publication	Rhodium paddlewheel dimers containing the π···π stacking, 1,8-naphthalimide supramolecular synthon
Authors of publication	Daniel L. Reger; Agota Debreczeni; Mark D. Smith
Journal of publication	Inorganica Chimica Acta
Year of publication	2011
Journal volume	378
Journal issue	1
Pages of publication	42 - 48
a	10.0902 ± 0.0007 Å
b	11.9848 ± 0.0009 Å
c	14.7501 ± 0.0011 Å
α	89.088 ± 0.001°
β	71.984 ± 0.001°
γ	88.251 ± 0.001°
Cell volume	1695.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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.	1513096.cif
91691	2013-12-13	cif/ Adding structures of 1513096 via cif-deposit CGI script.	1513096.cif