Information card for entry 4113354

Structure parameters

• Formula: C56 H64 Cl N3 O12 Pd
• Calculated formula: C56 H64 Cl N3 O12 Pd
• SMILES: [Pd]123Oc4c5OCCOCCOc6c(OCCOCCOc7cccc(C=[N]3c3c([N]2=Cc4ccc5)cccc3)c7O1)cccc6.Cl(=O)(=O)(=O)[O-].[NH2+](Cc1ccc(C(C)(C)C)cc1)Cc1ccc(cc1)C(C)(C)C
• Title of publication: Threading-Followed-by-Shrinking Protocol for the Synthesis of a [2]Rotaxane Incorporating a Pd(II)-Salophen Moiety
• Authors of publication: Il Yoon; Mamiko Narita; Toshimi Shimizu; Masumi Asakawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16740 - 16741
• a: 12.5559 ± 0.0007 Å
• b: 14.3901 ± 0.0009 Å
• c: 15.6599 ± 0.0009 Å
• α: 104.293 ± 0.001°
• β: 96.235 ± 0.001°
• γ: 102.114 ± 0.001°
• Cell volume: 2642.1 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No