Crystallography Open Database

Information card for entry 7029346

Preview

Coordinates	7029346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 B9 Rh
Calculated formula	C22 H36 B9 Rh
SMILES	[Rh]12345678([C]9%10%11%12[C]%13%141([BH]1%15%11[BH]%11%16%10[BH]%1029[BH]294[BH]43%13[BH]3%14%15[BH]%131%16[BH]%11%102[BH]943%13)Cc1c(C%12)cccc1)C[C]5(=[C]6([CH]7=[CH]8C(=C(C)C)C)C)C
Title of publication	Base-mediated transformation of the agostic (π-allyl)-closo-rhodacarboranes into complexes with an open (1-5-η(5))-pentadienyl ligand.
Authors of publication	Galkin, K. I.; Dolgushin, F. M.; Smol'yakov, A. F.; Sergeeva, E. A.; Godovikov, I. A.; Chizhevsky, I. T.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	13
Pages of publication	5076 - 5082
a	9.3802 ± 0.0007 Å
b	17.2947 ± 0.0014 Å
c	14.8255 ± 0.0012 Å
α	90°
β	93.867 ± 0.002°
γ	90°
Cell volume	2399.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1102
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
179999 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93.	7029346.cif
107127	2014-03-17	cif/ Adding structures of 7029346, 7029347 via cif-deposit CGI script.	7029346.cif