Information card for entry 4347444

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)n4c5=C(c6ccc(=C(c7ccc(C(=c8ccc(C(=c4cc5)c4ccccc4)[n]18)c1ccccc1)n27)c1ccccc1)[n]36)c1ccccc1.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9
• 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: 13.2466 ± 0.0008 Å
• b: 25.3523 ± 0.0014 Å
• c: 17.903 ± 0.001 Å
• α: 90°
• β: 109.549 ± 0.006°
• γ: 90°
• Cell volume: 5665.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1407
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No