Information card for entry 7104592

Structure parameters

• Formula: C86 H146 Mn N2 O8
• Calculated formula: C86 H146 Mn N2 O8
• SMILES: C(C)(C)(c1c2O[Mn]3([n]4cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c4)([n]4cc(OCCCCCCCCCCCC)cc(OCCCCCCCCCCCC)c4)(Oc2c(cc1)C(C)(C)C)Oc1c(c(ccc1C(C)(C)C)C(C)(C)C)O3)C
• Title of publication: Bimodal three-membered valence tautomerism of an alkyl chain-functionalized manganese dioxolene complex.
• Authors of publication: Kiriya, Daisuke; Nakamura, Kohei; Chang, Ho-Chol; Kitagawa, Susumu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 27
• Pages of publication: 4085 - 4087
• a: 10.4097 ± 0.0016 Å
• b: 10.9988 ± 0.0018 Å
• c: 20.504 ± 0.003 Å
• α: 72.214 ± 0.007°
• β: 76.395 ± 0.009°
• γ: 84.972 ± 0.01°
• Cell volume: 2172.4 ± 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: 0.1113
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2482
• Weighted residual factors for all reflections included in the refinement: 0.2861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No