Crystallography Open Database

Information card for entry 1540530

Preview

Coordinates	1540530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H62 N2 O2 P2 Rh2 S2
Calculated formula	C45 H62 N2 O2 P2 Rh2 S2
SMILES	[Rh]1([P](Cc2nc(ccc2)c2ccccc2)(C(C)(C)C)C(C)(C)C)(C#[O])[S]2[Rh]([P](Cc3nc(ccc3)c3ccccc3)(C(C)(C)C)C(C)(C)C)(C#[O])[S]1CCC2
Title of publication	Reversible cyclometalation at RhIas a motif for metal‒ligand bifunctional bond activation and base-free formic acid dehydrogenation
Authors of publication	Jongbloed, L. S.; de Bruin, B.; Reek, J. N. H.; Lutz, M.; van der Vlugt, J. I.
Journal of publication	Catal. Sci. Technol.
Year of publication	2016
Journal volume	6
Journal issue	5
Pages of publication	1320
a	12.7487 ± 0.0004 Å
b	19.7725 ± 0.0006 Å
c	18.4361 ± 0.0005 Å
α	90°
β	103.046 ± 0.001°
γ	90°
Cell volume	4527.3 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0396
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0542
Weighted residual factors for all reflections included in the refinement	0.058
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
177625 (current)	2016-03-05	cif/ Updating files of 1540530 Original log message: Adding full bibliography for 1540530.cif.	1540530.cif
170287	2015-11-14	cif/ Adding structures of 1540530 via cif-deposit CGI script.	1540530.cif