Information card for entry 4347442

Structure parameters

• Common name: [K(222)][Mn(TPP)(CN)]
• Formula: C63 H64 K Mn N7 O6
• Calculated formula: C63 H64 K Mn N7 O6
• SMILES: [Mn]123(C#N)[n]4c5=C(c6ccc(C(=c7ccc(C(=c8ccc(=C(c4cc5)c4ccccc4)n18)c1ccccc1)[n]27)c1ccccc1)n36)c1ccccc1.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[K]2356781
• Title of publication: Axial Mn-CCN Bonds of Cyano Manganese(II) Porphyrin Complexes: Flexible and Weak?
• Authors of publication: He, Mingrui; Li, Xiangjun; Liu, Yanhong; Li, Jianfeng
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 5871 - 5879
• a: 14.1096 ± 0.0006 Å
• b: 20.8624 ± 0.0008 Å
• c: 20.7312 ± 0.0008 Å
• α: 90°
• β: 103.628 ± 0.004°
• γ: 90°
• Cell volume: 5930.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No