Crystallography Open Database

Information card for entry 7228795

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Structure parameters

Formula	C30 H28 Cl2 Cu2 N10 O8
Calculated formula	C30 H28 Cl2 Cu2 N10 O8
SMILES	c1nc(c2c(n1)n(Cc1cccc[n]1[Cu]1345[O]=C(O[Cu]5([O]=C(O1)C)(OC(=[O]4)C)([O]=C(O3)C)[n]1c(Cn3c4c(c(ncn4)Cl)nc3)cccc1)C)cn2)Cl
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	14.292 ± 0.004 Å
b	15.123 ± 0.005 Å
c	8.344 ± 0.006 Å
α	90°
β	106.632 ± 0.005°
γ	90°
Cell volume	1728 ± 1.5 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	0.0315
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	7228795.cif
199394	2017-07-29	cif/ Adding structures of 7228792, 7228793, 7228794, 7228795, 7228796, 7228797, 7228798, 7228799, 7228800 via cif-deposit CGI script.	7228795.cif