Information card for entry 1101103

Structure parameters

• Formula: C32 H52 Cl2 N20 Ni O16
• Calculated formula: C32 H52 Cl2 N20 Ni O16
• SMILES: [Ni]([OH2])([OH2])([OH2])([OH2])([n]1c2c(nc([nH]c2=O)N)n(c1)COCCO)[n]1c2c(nc([nH]c2=O)N)n(c1)COCCO.[Cl-].[Cl-].O=c1[nH]c(N)nc2n(cnc12)COCCO.O=c1[nH]c(N)nc2n(cnc12)COCCO
• Title of publication: Synthesis and structural studies of metal-acyclovir (ACV) complexes: [Ni(or Co)(ACV)~2~(H~2~O)~4~]Cl~2~.2ACV, [Zn(ACV)Cl~2~(H~2~O)], [Cd(ACV)Cl~2~].H~2~O and [{Hg(ACV)Cl~2~}~x~]. Recognition of acyclovir by Ni-ACV
• Authors of publication: Ángel García Raso; Juan J. Fiol; Ferran Bádenas; Rosa Cons; Ángel Terrón; Miguel Quirós
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Pages of publication: 167 - 173
• a: 12.6672 ± 0.0008 Å
• b: 15.134 ± 0.0012 Å
• c: 12.8273 ± 0.0011 Å
• α: 90°
• β: 111.077 ± 0.005°
• γ: 90°
• Cell volume: 2294.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0973
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No