Information card for entry 4114220

Structure parameters

• Formula: C14 H17 Mn N12
• Calculated formula: C14 H17 Mn N12
• SMILES: [Mn]12([N](Cc3[n]2cccc3)(CC)Cc2[n]1cccc2)(N=N#N)(N=N#N)N=N#N
• Title of publication: A High-Frequency and High-Field EPR Study of New Azide and Fluoride Mononuclear Mn(III) Complexes
• Authors of publication: Claire Mantel; Alia K. Hassan; Jacques Pécaut; Alain Deronzier; Marie-Noëlle Collomb; Carole Duboc-Toia
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12337 - 12344
• a: 8.5919 ± 0.0006 Å
• b: 15.7208 ± 0.0011 Å
• c: 27.2838 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3685.3 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0603
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No