Crystallography Open Database

Information card for entry 2311476

Preview

Coordinates	2311476.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1<i>R</i>,5<i>S</i>)-<i>endo</i>-(8-Methyl-8-azoniabicyclo[3.2.1]oct-\ 3-yl)ammonium aquatrichloridonitratocopper(II)
Formula	C8 H20 Cl3 Cu N3 O4
Calculated formula	C8 H20 Cl3 Cu N3 O4
SMILES	[C@H]12C[C@@H](C[C@H](CC1)[NH+]2C)[NH3+].[Cu](Cl)(Cl)(Cl)(ON(=O)=O)[OH2]
Title of publication	Crystal structure of (1<i>R</i>,5<i>S</i>)-<i>endo</i>-(8-methyl-8-azoniabi-cyclo-[3.2.1]oct-3-yl)ammonium aqua-tri-chlorido-nitratocopper(II).
Authors of publication	Britvin, Sergey N.; Rumyantsev, Andrey M.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1712 - 1715
a	6.2464 ± 0.0003 Å
b	13.5674 ± 0.0006 Å
c	17.4584 ± 0.0008 Å
α	90°
β	100.128 ± 0.001°
γ	90°
Cell volume	1456.5 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0189
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for significantly intense reflections	0.0487
Weighted residual factors for all reflections included in the refinement	0.0492
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
245913 (current)	2019-12-25	cif/ Adding structures of 2311476 via cif-deposit CGI script.	2311476.cif