Information card for entry 2221660

Structure parameters

• Chemical name: (Diethylenetriamine)bis(theophyllinato)zinc(II) dihydrate
• Formula: C18 H31 N11 O6 Zn
• Calculated formula: C18 H31 N11 O6 Zn
• SMILES: c12c(N(C(=O)N(C1=O)C)C)ncn2[Zn]12(n3c4c(N(C(=O)N(C4=O)C)C)nc3)[NH2]CC[NH]1CC[NH2]2.O.O
• Title of publication: (Diethylenetriamine)bis(theophyllinato)zinc(II) dihydrate
• Authors of publication: Mihály, Béla; Forizs, Edit; Kun, Attila-Zsolt; Silaghi-Dumitrescu, Ioan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: m579
• a: 18.4655 ± 0.0013 Å
• b: 8.2603 ± 0.0006 Å
• c: 15.9252 ± 0.0012 Å
• α: 90°
• β: 98.904 ± 0.001°
• γ: 90°
• Cell volume: 2399.8 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes