Crystallography Open Database

Information card for entry 1570987

Preview

Coordinates	1570987.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	erbium(III)bis(tris-pyrazolylborato)(3,5-di-tert-butylsemiquinonato)
Formula	C32 H40 B2 Er N12 O2
Calculated formula	C32 H40 B2 Er N12 O2
SMILES	[Er]12345(Oc6c(O1)cc(cc6C(C)(C)C)C(C)(C)C)([n]1n(ccc1)[BH](n1[n]2ccc1)n1[n]3ccc1)[n]1n(ccc1)[BH](n1[n]4ccc1)n1[n]5ccc1
Title of publication	<i>Ab initio</i>-based determination of lanthanoid-radical exchange as visualised by inelastic neutron scattering.
Authors of publication	Dunstan, Maja A.; Giansiracusa, Marcus J.; Calvello, Simone; Sorace, Lorenzo; Krause-Heuer, Anwen M; Soncini, Alessandro; Mole, Richard A.; Boskovic, Colette
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	12
Pages of publication	4466 - 4477
a	12.5965 ± 0.0001 Å
b	14.8766 ± 0.0001 Å
c	19.5176 ± 0.0001 Å
α	90°
β	98.321 ± 0.001°
γ	90°
Cell volume	3618.96 ± 0.04 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	6
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	0.027
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290871 (current)	2024-04-05	cif/ Updating files of 1570987, 1570988, 1570989, 1570990 Original log message: Adding full bibliography for 1570987--1570990.cif.	1570987.cif
289804	2024-02-14	cif/ Adding structures of 1570987, 1570988, 1570989, 1570990 via cif-deposit CGI script.	1570987.cif