Information card for entry 7120684

Structure parameters

• Common name: 5
• Formula: C35 H40 Cl4 Cu2 N8 S2
• Calculated formula: C35 H40 Cl4 Cu2 N8 S2
• 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: 8.3483 ± 0.0011 Å
• b: 10.5979 ± 0.0014 Å
• c: 22.2 ± 0.003 Å
• α: 90°
• β: 98.7 ± 0.002°
• γ: 90°
• Cell volume: 1941.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No