Crystallography Open Database

Information card for entry 7060967

Preview

Coordinates	7060967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 Cu N2 O7
Calculated formula	C14 H22 Cu N2 O7
SMILES	[Cu]12([NH]3CCC[C@H]3C(=O)O1)[NH2][C@H](C(=O)O2)Cc1ccc(cc1)O.O.O
Title of publication	How the magnetic field impacts the chiroptical activities of helical copper enantiomers
Authors of publication	Wu, Jialu; Li, Bo; Wang, Hong; Lai, Yingzhen; Ye, Yue; Zou, Yongkang; Tian, Jumei; Xu, Yaohua
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	42
Pages of publication	20021 - 20027
a	11.386 ± 0.0002 Å
b	5.6909 ± 0.0001 Å
c	12.4062 ± 0.0002 Å
α	90°
β	102.327 ± 0.002°
γ	90°
Cell volume	785.35 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0229
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.0591
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
270477 (current)	2021-11-06	cif/ Updating files of 7060966, 7060967 Original log message: Adding full bibliography for 7060966--7060967.cif.	7060967.cif
269304	2021-09-25	cif/ Adding structures of 7060966, 7060967 via cif-deposit CGI script.	7060967.cif