Crystallography Open Database

Information card for entry 1568297

Preview

Coordinates	1568297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H106 N2 O19 V6
Calculated formula	C43 H106 N2 O19 V6
Title of publication	Regioselectivity of concerted proton-electron transfer at the surface of a polyoxovanadate cluster.
Authors of publication	Schreiber, Eric; Brennessel, William W.; Matson, Ellen M.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	6
Pages of publication	1386 - 1396
a	11.9826 ± 0.0001 Å
b	11.9965 ± 0.0001 Å
c	13.4313 ± 0.0001 Å
α	95.106 ± 0.001°
β	115.57 ± 0.001°
γ	113.864 ± 0.001°
Cell volume	1509.23 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0378
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
281375 (current)	2023-03-04	cif/ Updating files of 1568296, 1568297 Original log message: Adding full bibliography for 1568296--1568297.cif.	1568297.cif
280420	2023-01-19	cif/ Adding structures of 1568296, 1568297 via cif-deposit CGI script.	1568297.cif