Crystallography Open Database

Information card for entry 4078562

Preview

Coordinates	4078562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H31 B10 Fe
Calculated formula	C21 H31 B10 Fe
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	11.3004 ± 0.0011 Å
b	9.4366 ± 0.0009 Å
c	23.522 ± 0.003 Å
α	90°
β	107.771 ± 0.002°
γ	90°
Cell volume	2388.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1542
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4078562.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078562.cif
62415	2012-07-07	cif/ Adding structures of 4078561, 4078562, 4078563, 4078564, 4078565, 4078566 via cif-deposit CGI script.	4078562.cif