Crystallography Open Database

Information card for entry 4070677

Preview

Coordinates	4070677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Co
Calculated formula	C13 H14 Co
SMILES	[c]123[cH]4[cH]5[cH]6[cH]1[Co]17892456[cH]2[cH]1[c]8([cH]7[cH]92)CCC3
Title of publication	Synthesis and Structures of Strained, Neutral [d7] and Cationic [d6] Hydrocarbon-Bridged [n]Cobaltocenophanes (n= 2, 3)
Authors of publication	Mayer, Ulrich F. J.; Charmant, Jonathan P. H.; Rae, James; Manners, Ian
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	7
Pages of publication	1524
a	6.278 ± 0.002 Å
b	7.28 ± 0.003 Å
c	10.834 ± 0.004 Å
α	90°
β	101.286 ± 0.006°
γ	90°
Cell volume	485.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0225
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.047
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71074 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178595 (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 4/07/06.	4070677.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070677.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070677.cif
42638	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070676, 4070677, 4070678 via cif-deposit CGI script.	4070677.cif