Information card for entry 7120689

Structure parameters

• Chemical name: 9
• Formula: C35 H41 Cl7 Cu2 N8
• Calculated formula: C35 H41 Cl7 Cu2 N8
• SMILES: [Cu]1(Cl)(Cl)[n]2ccn(c2)Cc2c(cc(c(Cn3c[n]([Cu](Cl)(Cl)[n]4cn(Cc5c(C)cc(c(Cn6c[n]1cc6)c5C)C)cc4)cc3)c2C)C)C.ClC(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: 16.671 ± 0.002 Å
• b: 10.7795 ± 0.0015 Å
• c: 22.437 ± 0.003 Å
• α: 90°
• β: 99.497 ± 0.002°
• γ: 90°
• Cell volume: 3976.8 ± 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: 0.0842
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No