Crystallography Open Database

Information card for entry 4086543

Preview

Coordinates	4086543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 Br Co F6 P
Calculated formula	C10 H9 Br Co F6 P
SMILES	[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8(Br)[cH]7[cH]6[cH]51.[P](F)(F)(F)(F)(F)[F-]
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	12.8061 ± 0.0006 Å
b	11.8486 ± 0.0005 Å
c	16.9221 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2567.7 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
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	0.0331
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.07
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
184942 (current)	2016-08-05	cif/ Updating files of 4086540, 4086541, 4086542, 4086543 Original log message: Adding full bibliography for 4086540--4086543.cif.	4086543.cif
183616	2016-06-17	cif/ Adding structures of 4086540, 4086541, 4086542, 4086543 via cif-deposit CGI script.	4086543.cif