Crystallography Open Database

Information card for entry 4086541

Preview

Coordinates	4086541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 Co F6 N3 P
Calculated formula	C10 H9 Co F6 N3 P
SMILES	[Co]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81N=N#N.[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	6.3656 ± 0.0002 Å
b	8.237 ± 0.0003 Å
c	12.7564 ± 0.0004 Å
α	105.592 ± 0.001°
β	98.174 ± 0.001°
γ	93.475 ± 0.001°
Cell volume	634.27 ± 0.04 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0251
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0598
Weighted residual factors for all reflections included in the refinement	0.0606
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	4086541.cif
183616	2016-06-17	cif/ Adding structures of 4086540, 4086541, 4086542, 4086543 via cif-deposit CGI script.	4086541.cif