Crystallography Open Database

Information card for entry 3000003

Preview

Coordinates	3000003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H36 Cd N14 O8 S2
Calculated formula	C32 H36 Cd N14 O8 S2
SMILES	[OH2][Cd]([n]1ccc(cc1)Sc1ccncc1)([n]1ccc(cc1)Sc1ccncc1)([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	8.4223 ± 0.0006 Å
b	10.1249 ± 0.0007 Å
c	11.7854 ± 0.0008 Å
α	100.942 ± 0.001°
β	99.816 ± 0.001°
γ	94.821 ± 0.001°
Cell volume	965.22 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
176722 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3.	3000003.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	3000003.cif
68974	2012-11-29	cif/ Updating files of 3000003 Original log message: Releasing structure 3000003 into public domain as published material.	3000003.cif