Crystallography Open Database

Information card for entry 8104616

Preview

Coordinates	8104616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 Cu I N3 O7
Calculated formula	C19 H16 Cu I N3 O7
SMILES	C1(=O)c2cc(cc3C(=O)O[Cu]4([n]23)([n]2cccc3c2c2c(ccc[n]42)cc3)(O1)[OH2])I.O.O
Title of publication	Crystal structure of [aqua-(4-iodopyridine-2,6-dicarboxylato-κ3 O,N,O′)-(1,10-phenanothroline-κ2 N,N′)copper(II)] dihydrate, C19H16O7N3CuI
Authors of publication	Lv, Benlian
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	891 - 893
a	12.5772 ± 0.0002 Å
b	17.3473 ± 0.0003 Å
c	18.8445 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4111.5 ± 0.12 Å³
Cell temperature	289.32 ± 0.1 K
Ambient diffraction temperature	289.32 ± 0.1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
273225 (current)	2022-03-03	cif/ Adding structures of 8104616 via cif-deposit CGI script.	8104616.cif