Information card for entry 4038541

Structure parameters

• Formula: C36 H42 Fe N3 O3
• Calculated formula: C36 H42 Fe N3 O3
• Title of publication: Five-component, one-pot synthesis of an electroactive rotaxane comprising a bisferrocene macrocycle
• Authors of publication: Lagesse, Natalie; Pisciottani, Luca; Douarre, Maxime; Godard, Pascale; Kauffmann, Brice; Martí-Centelles, Vicente; McClenaghan, Nathan D.
• Journal of publication: Beilstein Journal of Organic Chemistry
• Year of publication: 2020
• Journal volume: 16
• Pages of publication: 1564 - 1571
• a: 9.5366 ± 0.0005 Å
• b: 11.6279 ± 0.0007 Å
• c: 14.9396 ± 0.0009 Å
• α: 99.002 ± 0.005°
• β: 108.001 ± 0.005°
• γ: 90.007 ± 0.004°
• Cell volume: 1554.09 ± 0.16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0556
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No