Information card for entry 7703813

Structure parameters

• Formula: C96 H175.6 Ca4 Mn6 N O48.3
• Calculated formula: C96 H175.6 Ca4 Mn6 N O48.3
• Title of publication: A synthetic manganese-calcium cluster similar to the catalyst of Photosystem II: challenges for biomimetic water oxidation.
• Authors of publication: Mousazade, Younes; Mohammadi, Mohammad Reza; Bagheri, Robabeh; Bikas, Rahman; Chernev, Petko; Song, Zhenlun; Lis, Tadeusz; Siczek, Milosz; Noshiranzadeh, Nader; Mebs, Stefan; Dau, Holger; Zaharieva, Ivelina; Najafpour, Mohammad Mahdi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 17
• Pages of publication: 5597 - 5605
• a: 22.242 ± 0.005 Å
• b: 15.656 ± 0.004 Å
• c: 38.588 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13437 ± 5 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No