Information card for entry 7700427

Structure parameters

• Formula: C62 H76 B Co N4 O4
• Calculated formula: C62 H76 B Co N4 O4
• Title of publication: Valence tautomerism and spin crossover in pyridinophane-cobalt-dioxolene complexes: an experimental and computational study.
• Authors of publication: Tezgerevska, Tina; Rousset, Elodie; Gable, Robert W.; Jameson, Guy N. L.; Sañudo, E Carolina; Starikova, Alyona; Boskovic, Colette
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 31
• Pages of publication: 11674 - 11689
• a: 20.63 ± 0.004 Å
• b: 13.87 ± 0.003 Å
• c: 21.09 ± 0.004 Å
• α: 90°
• β: 113.24 ± 0.03°
• γ: 90°
• Cell volume: 5545 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No