Crystallography Open Database

Information card for entry 1568517

Preview

Coordinates	1568517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H82 B N2 O3 Sm
Calculated formula	C55 H82 B N2 O3 Sm
SMILES	[Sm]1234([O]5c6c(C(c7c5c(N2c2c(cccc2C(C)C)C(C)C)cc(c7)C(C)(C)C)(C)C)cc(cc6N1c1c(C(C)C)cccc1C(C)C)C(C)(C)C)([O]1CCCC1)([O]1CCCC1)[H][BH]([H]3)[H]4
Title of publication	Molecular cyclo-P3 complexes of the rare-earth elements via a one-pot reaction and selective reduction
Authors of publication	Hauser, Adrian; Münzfeld, Luca; Schlittenhardt, Sören; Köppe, Ralf; Uhlmann, Cedric; Rauska, Ulf-Christian; Ruben, Mario; Roesky, Peter W.
Journal of publication	Chemical Science
Year of publication	2023
Journal volume	14
Journal issue	8
Pages of publication	2149 - 2158
a	13.8154 ± 0.0004 Å
b	14.2166 ± 0.0003 Å
c	26.9732 ± 0.0007 Å
α	90°
β	99.004 ± 0.002°
γ	90°
Cell volume	5232.5 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0312
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0617
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281099 (current)	2023-02-23	cif/ Adding structures of 1568514, 1568515, 1568516, 1568517, 1568518, 1568519, 1568520, 1568521, 1568522, 1568523 via cif-deposit CGI script.	1568517.cif