Information card for entry 4347826

Structure parameters

• Formula: C66 H94 Cl2 Mn8 N26 O18
• Calculated formula: C66 H94 Cl2 Mn8 N26 O18
• SMILES: C1c2ccccc2O[Mn]2345[N]=1O[Mn]167([N](O[Mn]8([N](=Cc9ccccc9O8)[O]4[Mn]489%10[N](=Cc%11ccccc%11O9)O[Mn]9%11%12([N](O[Mn]%13([N](=Cc%14ccccc%14O%13)[O]5%10)([N](=N#N)[Mn]([N]4=N#N)(Cl)[N]%12=N#N)[O]89)=Cc4ccccc4O%11)[OH2])([N](=N#N)[Mn]([N]2=N#N)(Cl)[N]7=N#N)[O]31)=Cc1ccccc1O6)[OH2].C(CC)[N+](CCC)(CCC)CCC.O.C(CC)[N+](CCC)(CCC)CCC.O
• Title of publication: A Ferromagnetic Salicylaldoximate/Azide Mn(II)2Mn(III)6 Cluster with an S = 17 Ground State and a Single-Molecule-Magnet Response.
• Authors of publication: Vicente, R.; El Fallah, M. S.; Casanovas, B.; Font-Bardia, M; Escuer, A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 5735 - 5737
• a: 12.8118 ± 0.0019 Å
• b: 26.867 ± 0.004 Å
• c: 13.384 ± 0.002 Å
• α: 90°
• β: 106.674 ± 0.005°
• γ: 90°
• Cell volume: 4413.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No