Information card for entry 7120720

Structure parameters

• Common name: CuBx_298K
• Formula: C34 H40 Cl4 Cu2 N8
• Calculated formula: C34 H40 Cl4 Cu2 N8
• SMILES: c1cn2c[n]1[Cu](Cl)([n]1ccn(Cc3c(cc(c(Cn4cc[n](c4)[Cu]([n]4ccn(Cc5c(cc(c(C2)c5C)C)C)c4)(Cl)Cl)c3C)C)C)c1)Cl
• Title of publication: Inclusion of a dithiadiazolyl radical in a seemingly non-porous solid
• Authors of publication: Nikolayenko, Varvara I.; Barbour, Leonard J.; Arauzo, Ana; Campo, Javier; Rawson, Jeremy M.; Haynes, Delia A.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.3697 ± 0.0003 Å
• b: 10.6009 ± 0.0004 Å
• c: 22.4574 ± 0.0008 Å
• α: 90°
• β: 98.774 ± 0.001°
• γ: 90°
• Cell volume: 1969.25 ± 0.12 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.1121
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No