Crystallography Open Database

Information card for entry 7228800

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Structure parameters

Formula	C11 H10 Cl Cu N7 O7
Calculated formula	C11 H10 Cl Cu N7 O7
SMILES	[Cu]1([OH2])(ON(=O)=O)(ON(=O)=O)[n]2c3n(Cc4[n]1cccc4)cnc3c(Cl)nc2
Title of publication	N9 substituent mediated structural tuning of copper–purine complexes: chelate effect and thin film studies
Authors of publication	Avasthi, Ilesha; Khanna, Shruti; Tripathi, Santosh K.; Verma, Sandeep
Journal of publication	CrystEngComm
Year of publication	2017
a	9.3161 ± 0.0007 Å
b	26.987 ± 0.002 Å
c	13.2722 ± 0.0009 Å
α	90°
β	101.64 ± 0.001°
γ	90°
Cell volume	3268.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0492
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228800.cif
199394	2017-07-29	cif/ Adding structures of 7228792, 7228793, 7228794, 7228795, 7228796, 7228797, 7228798, 7228799, 7228800 via cif-deposit CGI script.	7228800.cif