Information card for entry 7120722

Structure parameters

• Common name: CuBx_PhCNSSN_100K
• Formula: C38.24 H43.03 Cl4 Cu2 N9.21 S1.21
• Calculated formula: C38.2406 H43.029 Cl4 Cu2 N9.2116 S1.2116
• 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: 8.361 ± 0.003 Å
• b: 10.911 ± 0.004 Å
• c: 22.138 ± 0.008 Å
• α: 90°
• β: 99.147 ± 0.005°
• γ: 90°
• Cell volume: 1993.9 ± 1.3 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: 0.0752
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No