Crystallography Open Database

Information card for entry 7004618

Preview

Coordinates	7004618.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5
Formula	C29 H28 B N6 Rh
Calculated formula	C29 H28 B N6 Rh
SMILES	[CH]12=[CH]3CC[CH]4=[CH](CC1)[Rh]15234[H][B](n2c3c(ccc[n]13)cc2)(n1c2c(ccc[n]52)cc1)n1c2c(cccn2)cc1
Title of publication	Flexible scorpionates for transfer hydrogenation: the first example of their catalytic application
Authors of publication	Tsoureas, Nikolaos; Owen, Gareth R.; Hamilton, Alex; Orpen, A. Guy
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	43
Pages of publication	6039 - 6044
a	12.1265 ± 0.0014 Å
b	15.3281 ± 0.0019 Å
c	13.2709 ± 0.0016 Å
α	90°
β	93.317 ± 0.007°
γ	90°
Cell volume	2462.6 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0599
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179750 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/46.	7004618.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004618.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004618.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7004618.cif