Crystallography Open Database

Information card for entry 1573855

Preview

Coordinates	1573855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C131 H211 Ca3 N6 O4 P7
Calculated formula	C131 H211 Ca3 N6 O4 P7
Title of publication	Tuning the selectivity of P<sub>4</sub> reduction at alkaline-earth metal centres.
Authors of publication	Thum, Stefan; Townrow, Oliver P. E.; Langer, Jens; Harder, Sjoerd
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	10
Pages of publication	4528 - 4536
a	20.4699 ± 0.0006 Å
b	20.4809 ± 0.0005 Å
c	21.4594 ± 0.0005 Å
α	70.084 ± 0.002°
β	81.755 ± 0.002°
γ	64.564 ± 0.003°
Cell volume	7638.6 ± 0.4 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.0424
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
298796 (current)	2025-04-05	cif/ Updating files of 1573851, 1573852, 1573853, 1573854, 1573855 Original log message: Adding full bibliography for 1573851--1573855.cif.	1573855.cif
297604	2025-02-06	cif/ Adding structures of 1573851, 1573852, 1573853, 1573854, 1573855 via cif-deposit CGI script.	1573855.cif