Information card for entry 7056024

Structure parameters

• Formula: C167 H144.5 Cl2 Mn8 N10.5 O55.5
• Calculated formula: C167 H143.5 Cl2 Mn8 N10.5 O55.5
• Title of publication: Singlet ground states in compounds with a [MnIII4O2]8+ core due to broken degeneration
• Authors of publication: Escriche-Tur, Luis; Albela, Belén; Font-Bardia, Mercè; Corbella, Montserrat
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 8
• Pages of publication: 2934
• a: 16.254 ± 0.003 Å
• b: 16.408 ± 0.003 Å
• c: 17.493 ± 0.003 Å
• α: 111.443 ± 0.006°
• β: 93.798 ± 0.006°
• γ: 103.048 ± 0.006°
• Cell volume: 4172.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No