Information card for entry 7105571

Structure parameters

• Formula: C80 H75 Cl2 N9 O14 Pd Sn
• Calculated formula: C80 H67 Cl2 N9 O14 Pd Sn
• SMILES: [Sn]12345n6c7=C(c8ccc(=C(c9ccc(C(=c%10ccc(C(=c6cc7)c6ccc(cc6)OC)[n]1%10)c1ccc(cc1)C#N)n29)c1ccc(cc1)OC)[n]38)c1ccc(cc1)C#[N][Pd]12N(CCOCCOCCOc3cccc(O4)c3)C(=O)c3cccc([n]13)C(=O)N2CCOCCOCCOc1cc(ccc1)O5.C(Cl)Cl.O.O
• Title of publication: Porphyrin based molecular turnstiles
• Authors of publication: Lang, Thomas; Guenet, Aurélie; Graf, Ernest; Kyritsakas, Nathalie; Hosseini, Mir Wais
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 3508
• a: 11.2051 ± 0.0007 Å
• b: 15.799 ± 0.001 Å
• c: 22.5004 ± 0.0015 Å
• α: 99.048 ± 0.002°
• β: 102.999 ± 0.002°
• γ: 100.826 ± 0.002°
• Cell volume: 3728.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1502
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2368
• Weighted residual factors for all reflections included in the refinement: 0.2707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No