Crystallography Open Database

Information card for entry 1566992

Preview

Coordinates	1566992.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(Acetylacetone)ethylenediamine copper(II)
Formula	C12 H18.13 Cu N2 O2.07
Calculated formula	C12 H18.131 Cu N2 O2.06575
Title of publication	Chemical Control of Spin-Lattice Relaxation to Create a Room Temperature Molecular Qubit
Authors of publication	Amdur, Moses J.; Mullin, Kathleen; Waters, Michael; Puggioni, Danilo; Wojnar, Michael; Gu, Mingqiang; Sun, Lei; Oyala, Paul; Rondinelli, James; Freedman, Danna
Journal of publication	Chemical Science
Year of publication	2022
a	34.5296 ± 0.0012 Å
b	7.5713 ± 0.0002 Å
c	19.7903 ± 0.0007 Å
α	90°
β	107.444 ± 0.003°
γ	90°
Cell volume	4935.9 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
275491 (current)	2022-05-18	cif/ Adding structures of 1566989, 1566990, 1566991, 1566992 via cif-deposit CGI script.	1566992.cif