Information card for entry 7023274

Structure parameters

• Formula: C24 H48 Br16 O12 Zn8
• Calculated formula: C24 H48 Br16 O12 Zn8
• SMILES: C1[O]2CC[O]3CC[O]4CC[O]5[Zn]674([Br][Zn]23(Br)[O](C1)CC[O]6CC5)[Br][Zn](Br)([Br]7)[Br][Zn]1(Br)[Br][Zn]([Br][Zn]2([Br][Zn]345([O]6CC[O]7CC[O]8CC[O](CC[O]4CC[O]3CC6)[Zn]78(Br)[Br]5)[Br]2)Br)(Br)[Br]1
• Title of publication: The chain-like polynuclear coordination compounds (ZnBr2)n(18-crown-6)2 (n = 4, 6, 8, 10) and [Zn5Br9][N(Tf2)].
• Authors of publication: Hausmann, David; Feldmann, Claus
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 37
• Pages of publication: 13487 - 13494
• a: 7.6801 ± 0.0015 Å
• b: 12.809 ± 0.003 Å
• c: 29.307 ± 0.006 Å
• α: 90°
• β: 90.41 ± 0.03°
• γ: 90°
• Cell volume: 2883 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No