Information card for entry 7052816

Structure parameters

• Formula: C40 H36 Cl2 N2 O7
• Calculated formula: C40 H36 Cl2 N2 O7
• SMILES: c12ccc3ccc4ccc(c5ccc(cc5)OCCOCCOc5cc(cc(c5)C=O)OCCOCCOc5ccc1cc5)nc4c3n2.C(Cl)Cl
• Title of publication: A [3]rotaxane composed of a zinc porphyrin tetra-substituted with coordinating macrocycles and of two short rigid axles
• Authors of publication: Roche, Cécile; Sauvage, Jean-Pierre; Sour, Angélique; Strutt, Nathan L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 12
• Pages of publication: 2820
• a: 11.3107 ± 0.0003 Å
• b: 12.3575 ± 0.0004 Å
• c: 13.5089 ± 0.0004 Å
• α: 82.643 ± 0.001°
• β: 73.201 ± 0.001°
• γ: 74.766 ± 0.001°
• Cell volume: 1741.29 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No