Information card for entry 7700425

Structure parameters

• Formula: C64 H80 B Mn N4 O5
• Calculated formula: C64 H80 B Mn N4 O5
• 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: 10.9915 ± 0.0002 Å
• b: 13.6672 ± 0.0004 Å
• c: 19.4001 ± 0.0006 Å
• α: 99.531 ± 0.003°
• β: 94.045 ± 0.002°
• γ: 93.356 ± 0.002°
• Cell volume: 2859.64 ± 0.14 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: 0.0441
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No