Crystallography Open Database

Information card for entry 1573854

Preview

Coordinates	1573854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97 H146 B2 Ca2 N4
Calculated formula	C97 H146 B2 Ca2 N4
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	12.7375 ± 0.0002 Å
b	16.5295 ± 0.0003 Å
c	21.8122 ± 0.0003 Å
α	106.025 ± 0.002°
β	90.612 ± 0.001°
γ	98.438 ± 0.002°
Cell volume	4359.87 ± 0.13 Å³
Cell temperature	99.97 ± 0.16 K
Ambient diffraction temperature	99.97 ± 0.16 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	0.0555
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1573854.cif
297604	2025-02-06	cif/ Adding structures of 1573851, 1573852, 1573853, 1573854, 1573855 via cif-deposit CGI script.	1573854.cif