Information card for entry 4107708

Structure parameters

• Formula: C86 H146 Co N2 O8
• Calculated formula: C86 H146 Co N2 O8
• SMILES: [Co]12([n]3cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c3)([n]3cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c3)(Oc3c(ccc(c3O1)C(C)(C)C)C(C)(C)C)Oc1c(ccc(c1O2)C(C)(C)C)C(C)(C)C
• Title of publication: Molecule-Based Valence Tautomeric Bistability Synchronized with a Macroscopic Crystal-Melt Phase Transition
• Authors of publication: Daisuke Kiriya; Ho-Chol Chang; Susumu Kitagawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 5515 - 5522
• a: 10.3238 ± 0.0019 Å
• b: 11.0821 ± 0.0019 Å
• c: 20.529 ± 0.003 Å
• α: 72.571 ± 0.007°
• β: 75.31 ± 0.009°
• γ: 85.763 ± 0.01°
• Cell volume: 2167.6 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No