Information card for entry 7700424

Structure parameters

• Formula: C64 H80 B Co N4 O6
• Calculated formula: C64 H80 B Co N4 O6
• 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: 11.0684 ± 0.0004 Å
• b: 11.8545 ± 0.0004 Å
• c: 22.1063 ± 0.0008 Å
• α: 95.654 ± 0.003°
• β: 92.389 ± 0.003°
• γ: 99.975 ± 0.003°
• Cell volume: 2837.72 ± 0.18 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No