Information card for entry 7120692

Structure parameters

• Common name: 11
• Formula: C40 H44 Cl6 Cu2 N8
• Calculated formula: C40 H44 Cl6 Cu2 N8
• SMILES: c1cn2c[n]1[Cu](Cl)([n]1ccn(Cc3c(c(Cn4cc[n](c4)[Cu]([n]4ccn(Cc5c(c(C2)c(cc5C)C)C)c4)(Cl)Cl)c(cc3C)C)C)c1)Cl.c1(ccc(cc1)Cl)Cl
• Title of publication: Threading the needle: guest transport in a versatile 0D porous molecular crystal
• Authors of publication: Nikolayenko, Varvara I.; Heyns, Anneli; Barbour, Len
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.383 ± 0.002 Å
• b: 10.868 ± 0.003 Å
• c: 22.633 ± 0.006 Å
• α: 90°
• β: 79.007 ± 0.003°
• γ: 90°
• Cell volume: 2024.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No