Information card for entry 4325474

Structure parameters

• Formula: C48 H29 Cl2 Mn N4 O3
• Calculated formula: C48 H29 Cl2 Mn N4 O3
• SMILES: [n]12c3n4c5ccc4c(c3cc1C(=c1ccc3=C(c4ccc(=C5c5ccccc5)[n]4[Mn]2(n13)(C#[O])(C#[O])C#[O])c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Synthesis, Reactivity, and Properties of N-Fused Porphyrin Manganese(I) Tricarbonyl Complexes
• Authors of publication: Shinya Ikeda; Motoki Toganoh; Hiroyuki Furuta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6029 - 6043
• a: 15.007 ± 0.002 Å
• b: 12.5455 ± 0.0019 Å
• c: 21.15 ± 0.003 Å
• α: 90°
• β: 102.227 ± 0.004°
• γ: 90°
• Cell volume: 3891.6 ± 1 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.0903
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No