Information card for entry 7015694

Structure parameters

• Formula: C44 H24 Cl2 N8 Sn
• Calculated formula: C44 H24 Cl2 N8 Sn
• SMILES: [Sn]123(n4c5=C(c6ccc(=C(c7ccc(n17)C(=c1ccc(C(=c4cc5)c4ccc(cc4)C#N)[n]21)c1ccncc1)c1ccc(cc1)C#N)[n]36)c1ccncc1)(Cl)Cl
• Title of publication: Open and closed states of a porphyrin based molecular turnstile.
• Authors of publication: Lang, Thomas; Graf, Ernest; Kyritsakas, Nathalie; Hosseini, Mir Wais
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 14
• Pages of publication: 3517 - 3523
• a: 28.3515 ± 0.0017 Å
• b: 14.9001 ± 0.0009 Å
• c: 12.9781 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5482.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.1372
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No