Crystallography Open Database

Information card for entry 1565312

Preview

Coordinates	1565312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H62 N4 O10 V2
Calculated formula	C42 H62 N4 O10 V2
SMILES	c12c(cc(cc1C=[N]1[C@]3(C[O]4[V]51(O2)(=O)[O]1[V]24(OC3)([N](=Cc3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O2)[C@@](C1)(CO)CO5)=O)CO)C(C)(C)C)C(C)(C)C.C(#N)C.C(#N)C
Title of publication	Bioinspired Mo, W and V complexes bearing a highly hydroxyl-functionalized Schiff base ligand
Authors of publication	Salonen, Pasi; Peuronen, Anssi; Lehtonen, Ari
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	503
Pages of publication	119414
a	16.5881 ± 0.0005 Å
b	11.6102 ± 0.0003 Å
c	12.0429 ± 0.0003 Å
α	90°
β	109.853 ± 0.003°
γ	90°
Cell volume	2181.51 ± 0.11 Å³
Cell temperature	119.98 ± 0.13 K
Ambient diffraction temperature	119.98 ± 0.13 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	0.0448
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
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
270732 (current)	2021-11-17	cif/ Adding structures of 1565310, 1565311, 1565312 via cif-deposit CGI script.	1565312.cif