Information card for entry 4107707

Structure parameters

• Formula: C74 H122 Co N2 O8
• Calculated formula: C74 H122 Co N2 O8
• SMILES: c12c(ccc(c1O[Co]1([n]3cc(OCCCCCCCCC)cc(OCCCCCCCCC)c3)(O2)([n]2cc(OCCCCCCCCC)cc(OCCCCCCCCC)c2)Oc2c(ccc(c2O1)C(C)(C)C)C(C)(C)C)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: 10.37 ± 0.004 Å
• b: 11.147 ± 0.005 Å
• c: 16.958 ± 0.006 Å
• α: 81.84 ± 0.02°
• β: 71.978 ± 0.016°
• γ: 86.48 ± 0.02°
• Cell volume: 1844.9 ± 1.3 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: 0.0614
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No