Crystallography Open Database

Information card for entry 4070678

Preview

Coordinates	4070678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 Cl Co O
Calculated formula	C12 H14 Cl Co O
SMILES	[cH]12[cH]3[cH]4[cH]5[c]61CC[c]17[cH]8[cH]9[cH]%10[cH]1[Co]23456789%10.[Cl-].O
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	7.1957 ± 0.0002 Å
b	10.2972 ± 0.0004 Å
c	14.7117 ± 0.0006 Å
α	90°
β	92.524 ± 0.002°
γ	90°
Cell volume	1089.01 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0559
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
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.	4070678.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070678.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070678.cif
42638	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070676, 4070677, 4070678 via cif-deposit CGI script.	4070678.cif