Information card for entry 7024444

Structure parameters

• Formula: C49 H55 Br4 Cl3 N4 Zn
• Calculated formula: C49 H55 Br4 Cl3 N4 Zn
• SMILES: [Zn]1(Br)(Br)[n]2cn(Cc3c(c4c(c(c3C)Cc3c(c(Br)c(c(c3C)Cc3c(c(c(c(c3C)Cc3c(c(Br)c(c(c3C)C4)C)C)C)Cn3c[n]1cc3)C)C)C)C)C)cc2.C(Cl)(Cl)Cl
• Title of publication: Molecular tectonics: formation and structural studies on a 2-D directional coordination network based on a non-centric metacyclophane based tecton and zinc cation.
• Authors of publication: Ehrhart, Jérôme; Planeix, Jean-Marc; Kyritsakas-Gruber, Nathalie; Hosseini, Mir Wais
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 8
• Pages of publication: 2137 - 2146
• a: 11.5652 ± 0.0002 Å
• b: 14.7038 ± 0.0004 Å
• c: 15.2283 ± 0.0004 Å
• α: 92.5 ± 0.001°
• β: 92.965 ± 0.001°
• γ: 110.027 ± 0.001°
• Cell volume: 2424.56 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No