Information card for entry 4301600

Structure parameters

• Chemical name: [bis{{μ2-1,2-bis(1,2,4-triazol-4-yl)ethane-κN1:κN1'}dibromo- zinc(II)}]
• Formula: C12 H16 Br4 N12 Zn2
• Calculated formula: C12 H16 Br4 N12 Zn2
• SMILES: c1[n]2ncn1CCn1c[n](nc1)[Zn]([n]1cn(cn1)CCn1c[n]([Zn]2(Br)Br)nc1)(Br)Br
• Title of publication: Crystal Structure Solid-State Cross Polarization Magic Angle Spinning 13C NMR Correlation in Luminescent d10 Metal-Organic Frameworks Constructed with the 1,2-Bis(1,2,4-triazol-4-yl)ethane Ligand
• Authors of publication: Hesham A. Habib; Anke Hoffmann; Henning A. Höppe; Gunther Steinfeld; Christoph Janiak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2166 - 2180
• a: 19.943 ± 0.0006 Å
• b: 6.9223 ± 0.0002 Å
• c: 16.9212 ± 0.0005 Å
• α: 90°
• β: 97.101 ± 0.003°
• γ: 90°
• Cell volume: 2318.08 ± 0.12 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No