Crystallography Open Database

Information card for entry 7026751

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Structure parameters

Formula	C17 H18 Cu N4 O8
Calculated formula	C17 H18 Cu N4 O8
SMILES	[Cu]12([n]3cccc4c5nccnc5c5ccc[n]1c5c34)(OC(=O)CC(=O)O2)[OH2].O.O.O
Title of publication	Stabilization of acyclic water tetramer in a copper(II) malonate framework structure.
Authors of publication	Deshpande, Megha S.; Kumbhar, Avinash S.; Näther, Christian
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	38
Pages of publication	9146 - 9152
a	9.3409 ± 0.0005 Å
b	6.7694 ± 0.0004 Å
c	29.1721 ± 0.0015 Å
α	90°
β	94.913 ± 0.006°
γ	90°
Cell volume	1837.84 ± 0.18 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 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	0.0382
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7026751.cif
179973	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/67.	7026751.cif
93588	2014-01-13	cif/ Adding structures of 7026751 via cif-deposit CGI script.	7026751.cif