Information card for entry 7109642

Structure parameters

• Common name: Aqua-bis(4,5-diamide-2-methoxy-imidazolato)-zinc(ii) dihydrate
• Chemical name: Aqua-bis(4,5-diamide-2-methoxy-imidazolato)-zinc(II) dihydrate
• Formula: C12 H20 N8 O9 Zn
• Calculated formula: C12 H20 N8 O9 Zn
• SMILES: c1(n2c(c(C(=O)N)n1)C(N)=[O][Zn]12(n2c(nc(C(=O)N)c2C(N)=[O]1)OC)[OH2])OC.O.O
• Title of publication: Gate effects in a hexagonal zinc-imidazolate-4-amide-5-imidate framework with flexible methoxy substituents and CO2 selectivity
• Authors of publication: Suvendu Sekhar Mondal; Asamanjoy Bhunia; Igor A. Baburin; Christian Jager; Alexandra Kelling; Uwe Schilde; Gotthard Seifert; Christoph Janiak; Hans-Jurgen Holdt
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7599
• a: 8.7253 ± 0.0006 Å
• b: 9.1928 ± 0.0006 Å
• c: 12.6864 ± 0.0008 Å
• α: 98.872 ± 0.005°
• β: 100.538 ± 0.005°
• γ: 109.715 ± 0.005°
• Cell volume: 915.78 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0222
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No