Crystallography Open Database

Information card for entry 8105848

Preview

Coordinates	8105848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 Cl4 Cu N4 O5
Calculated formula	C24 H24 Cl4 Cu N4 O5
SMILES	[Cu](Cl)(Cl)([Cl-])[Cl-].O=C1N(Cc2ccc[nH+]c2)C(=O)[C@H]2[C@@H]1C1C=CC2[C@H]2[C@@H]1C(=O)N(C2=O)Cc1ccc[nH+]c1.O
Title of publication	The crystal structure of 2,6-bis(pyridin-1-ium-3-ylmethyl)hexahydro-4,8-ethenopyrrolo-[3,4-f] isoindole-1,3,5,7-tetrone tetrachloridocuprate(II) monohydrate, C24H24Cl4CuN4O5
Authors of publication	Liu, Zhi-Min
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	4
Pages of publication	779 - 781
a	11.8748 ± 0.0012 Å
b	13.3493 ± 0.0013 Å
c	16.4721 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2611.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
278113 (current)	2022-09-23	cif/ Adding structures of 8105848 via cif-deposit CGI script.	8105848.cif