Information card for entry 4116793

Structure parameters

• Formula: C60.5 H142 Mn18 O51.5
• Calculated formula: C60.5 H142 Mn18 O51.5
• SMILES: [Mn]12345[O]6789[Mn]%10%11%12([O]%13[Mn]%14%15%166[O]6%17%18%19[Mn]%20%21%228[O]8%23%24[Mn]%25%26([O]1[Mn]1%277[O]7%28%14[Mn]%14%29%30%31[O]%15[Mn]%15%32%17([O]%14[Mn]%14%188[O]8%17[Mn]%18%19([O]=C(O[Mn]%17([O]=C(O[Mn]%248([O]([Mn]8%17%23([O]%27[Mn]7([O]%148)([O]=C(O%17)C(C)(C)C)([O]([Mn]78%28([O]%141[Mn]9([O]=C(O[Mn]%14([O]=C(O7)C(C)(C)C)([OH]C)([OH]C)[OH]C)C(C)(C)C)([O]%12C)([O]5C)[O]%168C)[O]%30C)C)[O]%31C)[O]%25C)C)([O]%26C)[O]%22%18C)C(C)(C)C)([OH2])([OH]C)[OH]C)C(C)(C)C)([O]([Mn]%136([O]%10%21)([O]=C(O%11)C(C)(C)C)[O]%32C)C)[O]%15C)[O]=C(O%29)C(C)(C)C)([O]2%20)[O]=C(O3)C(C)(C)C)[O]4C.CO.CO
• Title of publication: Nanoscale Cages of Manganese and Nickel with "Rock Salt" Cores
• Authors of publication: Euan K. Brechin; William Clegg; Mark Murrie; Simon Parsons; Simon J. Teat; Richard E. P. Winpenny
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 7365 - 7366
• a: 16.3826 ± 0.0014 Å
• b: 32.075 ± 0.005 Å
• c: 22.797 ± 0.003 Å
• α: 90°
• β: 109.372 ± 0.011°
• γ: 90°
• Cell volume: 11301 ± 3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• 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: 0.1568
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections: 0.1967
• Weighted residual factors for significantly intense reflections: 0.1596
• Goodness-of-fit parameter for all reflections: 0.965
• Goodness-of-fit parameter for significantly intense reflections: 1.13
• Diffraction radiation wavelength: 0.687 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No