Information card for entry 7062275

Structure parameters

• Formula: C66 H46 F24 Mn2 N2 O10
• Calculated formula: C66 H46 F24 Mn2 N2 O10
• Title of publication: Binuclear coordination complex of open merocyanine form of photochromic spiropyran with MnII(hfac)2 having high spin (S = 5) ground state
• Authors of publication: Osipov, Nikita G.; Faraonov, Maxim A.; Shestakov, Alexander F.; Mikhailenko, Maxim V.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 11
• Pages of publication: 5470 - 5476
• a: 10.9995 ± 0.0005 Å
• b: 24.4727 ± 0.0016 Å
• c: 12.197 ± 0.0005 Å
• α: 90°
• β: 91.005 ± 0.004°
• γ: 90°
• Cell volume: 3282.8 ± 0.3 ų
• Cell temperature: 102 ± 3 K
• Ambient diffraction temperature: 102 ± 3 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: 0.1083
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No