Crystallography Open Database

Information card for entry 7705794

Preview

Coordinates	7705794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H56 Co N2 O6
Calculated formula	C49 H56 Co N2 O6
SMILES	[Co]123(Oc4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)(Oc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)[n]1c2c(ccc1)cc(c1ccc[n]3c21)c1ccc(cc1)C(=O)OCC
Title of publication	A valence tautomeric cobalt-dioxolene complex with an anchoring group for prospective chemical grafting to metal oxides.
Authors of publication	Mörtel, Max; Seller, Michael; Heinemann, Frank W.; Khusniyarov, Marat M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	48
Pages of publication	17532 - 17536
a	10.6539 ± 0.0006 Å
b	11.6692 ± 0.0006 Å
c	17.952 ± 0.001 Å
α	98.739 ± 0.002°
β	94.709 ± 0.002°
γ	105.38 ± 0.002°
Cell volume	2109.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
260757 (current)	2021-01-07	cif/ Updating files of 7705793, 7705794, 7705795 Original log message: Adding full bibliography for 7705793--7705795.cif.	7705794.cif
259400	2020-12-01	cif/ Adding structures of 7705793, 7705794, 7705795 via cif-deposit CGI script.	7705794.cif