Crystallography Open Database

Information card for entry 1552108

Preview

Coordinates	1552108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H71 O19 P V6
Calculated formula	C32 H71 O19 P V6
SMILES	CP(=[O][V]1234[O](CC)[V]567([O](CC)[V]89%10([O]([V]%11([O](CC)[V]%12([O]8CC)([O]2CC)([O]([V]([O]9CC)([O]1CC)([O]5CC)([O]47%10%11%12)=O)CC)=O)([O]3CC)([O]6CC)=O)CC)=O)=O)(C)c1ccccc1
Title of publication	Oxygen atom transfer with organofunctionalized polyoxovanadium clusters: O-atom vacancy formation with tertiary phosphines and deoxygenation of styrene oxide
Authors of publication	Petel, Brittney E.; Meyer, Rachel L.; Brennessel, William W.; Matson, Ellen
Journal of publication	Chemical Science
Year of publication	2019
a	20.7441 ± 0.0003 Å
b	10.7498 ± 0.00016 Å
c	21.6524 ± 0.0003 Å
α	90°
β	101.754 ± 0.0014°
γ	90°
Cell volume	4727.14 ± 0.12 Å³
Cell temperature	100 ± 0.3 K
Ambient diffraction temperature	100 ± 0.3 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217045 (current)	2019-07-16	cif/ Adding structures of 1552108, 1552109, 1552110, 1552111, 1552112 via cif-deposit CGI script.	1552108.cif