Crystallography Open Database

Information card for entry 2021635

2021634 << 2021635 >> 2021636

Preview

Structure parameters

Chemical name	<i>catena</i>-Poly[[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-4-nitrophthalato-κ^2^<i>O</i>^1^:<i>O</i>^2^] trihydrate]
Formula	C20 H17 Cu N3 O9
Calculated formula	C20 H17 Cu N3 O9
SMILES	[Cu]1([n]2c3c4[n]1cccc4ccc3ccc2)(OC(=O)c1c(ccc(N(=O)=O)c1)C(=O)[O-])OC(=O)c1c(C(=O)O[Cu]2[n]3c4c5[n]2cccc5ccc4ccc3)cc(N(=O)=O)cc1.O.O.O.O.O.O
Title of publication	Understanding metal‒ligand interactions in coordination polymers using Hirshfeld surface analysis
Authors of publication	Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	6
a	16.6652 ± 0.0012 Å
b	6.6975 ± 0.0003 Å
c	18.6763 ± 0.0012 Å
α	90°
β	105.963 ± 0.007°
γ	90°
Cell volume	2004.2 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0847
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
215346 (current)	2019-05-21	cif/ hkl/ Adding structures of 2021635 via cif-deposit CGI script.	2021635.cif 2021635.hkl