Crystallography Open Database

Information card for entry 4086542

Preview

Coordinates	4086542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 Co I2
Calculated formula	C10 H9 Co I2
SMILES	[cH]12[cH]3[cH]4[cH]5[Co]6789134([cH]1[cH]8[cH]9[c]7([cH]61)I)[cH]25.[I-]
Title of publication	Monofunctionalized Cobaltocenium Compounds by Dediazoniation Reactions of Cobaltoceniumdiazonium Bis(hexafluorophosphate)
Authors of publication	Vanicek, Stefan; Kopacka, Holger; Wurst, Klaus; Müller, Thomas; Hassenrück, Christopher; Winter, Rainer F.; Bildstein, Benno
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	12
Pages of publication	2101
a	11.4449 ± 0.0008 Å
b	8.934 ± 0.0006 Å
c	11.4723 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1173.03 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0223
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for significantly intense reflections	0.0433
Weighted residual factors for all reflections included in the refinement	0.0445
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
184942 (current)	2016-08-05	cif/ Updating files of 4086540, 4086541, 4086542, 4086543 Original log message: Adding full bibliography for 4086540--4086543.cif.	4086542.cif
183616	2016-06-17	cif/ Adding structures of 4086540, 4086541, 4086542, 4086543 via cif-deposit CGI script.	4086542.cif