Crystallography Open Database

Information card for entry 7228794

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Structure parameters

Formula	C11 H8 Cl N5
Calculated formula	C11 H8 Cl N5
SMILES	Clc1ncnc2n(cnc12)Cc1ncccc1
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	4.1206 ± 0.0001 Å
b	12.0535 ± 0.0004 Å
c	21.2191 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1053.9 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0428
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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.	7228794.cif
199394	2017-07-29	cif/ Adding structures of 7228792, 7228793, 7228794, 7228795, 7228796, 7228797, 7228798, 7228799, 7228800 via cif-deposit CGI script.	7228794.cif