Crystallography Open Database

Information card for entry 4078564

Preview

Coordinates	4078564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H19 B10 Br Fe
Calculated formula	C12 H19 B10 Br Fe
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[C]1234[CH]9%10%11[BH]%12%131[BH]1%142[BH]2%153[B]349(Br)[BH]49%15[BH]%15%142[BH]2%131[BH]1%10%12[BH]%1134[BH]9%1521)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Formal Insertion ofo-Carborynes into Ferrocenyl C‒H Bonds: A Simple Access too-Carboranylferrocenes
Authors of publication	Wang, Sunewang Rixin; Xie, Zuowei
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	12
Pages of publication	4544
a	13.809 ± 0.0008 Å
b	13.5992 ± 0.0008 Å
c	19.0054 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3569 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178674 (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 4/07/85.	4078564.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078564.cif
62415	2012-07-07	cif/ Adding structures of 4078561, 4078562, 4078563, 4078564, 4078565, 4078566 via cif-deposit CGI script.	4078564.cif