Crystallography Open Database

Information card for entry 3000002

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Structure parameters

Formula	C22 H32 Cd N12 O10
Calculated formula	C22 H32 Cd N12 O10
SMILES	n1ccc(cc1)c1ccncc1.[OH2][Cd]([OH2])([OH2])([OH2])([OH2])[OH2].O=c1n(C)c([O-])c2nnnc2n1C.O=c1n(C)c([O-])c2nnnc2n1C
Title of publication	H-bond superstructures built by aquacomplexes and an azapurine derivative: A case of molecular recognition
Authors of publication	Carmen R. Maldonado; Miguel Quiros; Juan M. Salas
Journal of publication	Dalton Transactions
Year of publication	2012
Pages of publication	10390 - 10395
a	8.5931 ± 0.0004 Å
b	9.0396 ± 0.0004 Å
c	10.9308 ± 0.0005 Å
α	109.292 ± 0.001°
β	107.638 ± 0.001°
γ	101.821 ± 0.001°
Cell volume	718.5 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0232
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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