Information card for entry 1547638

Structure parameters

• Common name: C30H32Mn2N14B2F8
• Formula: C30 H32 B2 F8 Mn2 N14
• Calculated formula: C30 H32 B2 F8 Mn2 N14
• SMILES: [Mn]1234([n]5ccccc5C=[N]1CCC[N]2=Cc1[n]3cccc1)N=N#[N][Mn]123([n]5ccccc5C=[N]1CCC[N]2=Cc1[n]3cccc1)N=N#[N]4.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Exploring the Inverse Magnetocaloric Effect in Discrete MnII Dimers
• Authors of publication: Liu, Yang; Chen, Yan-Cong; Wu, Si-Guo; Li, Quan-Wen; Chen, Wen-Bin; Liu, Jun-Liang; Tong, Ming-Liang
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 41
• Pages of publication: 22727
• a: 9.3323 ± 0.001 Å
• b: 16.1831 ± 0.0015 Å
• c: 12.3918 ± 0.0012 Å
• α: 90°
• β: 95.304 ± 0.003°
• γ: 90°
• Cell volume: 1863.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No