Information card for entry 7054031

Structure parameters

• Formula: C18 H40 Br4 N2 O7 Zn
• Calculated formula: C18 H38 Br4 N2 O6.5 Zn
• SMILES: C1COCCOCC[NH+]2CCOCCOCC[NH+]1CCOCCOCC2.Br[Zn](Br)([Br-])[Br-].O
• Title of publication: Synthesis of a novel hybrid metal‒organic salt and its solid-state transformation
• Authors of publication: Martí-Rujas, Javier; Cametti, Massimo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 4
• Pages of publication: 1385
• a: 11.06 ± 0.0006 Å
• b: 11.06 ± 0.0006 Å
• c: 78.221 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8286.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No