Crystallography Open Database

Information card for entry 4074850

Preview

Coordinates	4074850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H24 B N4 Rh S2
Calculated formula	C16 H24 B N4 Rh S2
SMILES	[Rh]1234([S]=c5n([BH2]n6c(=[S]1)n(cc6)C)ccn5C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
Title of publication	A Less Carbocentric View of Agostic Interactions: The Complexes [Rh(η4-cod){H2A(mt)2}] (A = B, C+; mt = Methimazolyl)
Authors of publication	Crossley, Ian R.; Hill, Anthony F.; Humphrey, Elizabeth R.; Smith, Matthew K.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	9
Pages of publication	2242
a	14.975 ± 0.005 Å
b	8.088 ± 0.005 Å
c	16.133 ± 0.005 Å
α	90 ± 0.005°
β	106.651 ± 0.005°
γ	90 ± 0.005°
Cell volume	1872.1 ± 1.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178637 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/48.	4074850.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074850.cif
48892	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074850 via cif-deposit CGI script.	4074850.cif