Information card for entry 7706036

Structure parameters

• Formula: C59 H48 Mn2 N3 O5 P3
• Calculated formula: C59 H48 Mn2 N3 O5 P3
• SMILES: [Mn]12345([p]67[c]8([Mn]9%106([c]8([c]9([c]7%10[C@H](c6ncccc6)[C@H](c6c(c(c(p6[C@H](c6ncccc6)[c]64p1[c]2([c]5([c]36C)C)c1ccccc1)c1ccccc1)C)C)c1ncccc1)C)C)(C#[O])(C#[O])C#[O])c1ccccc1)(C#[O])C#[O].[Mn]12345([p]67[c]8([Mn]9%106([c]8([c]9([c]7%10[C@@H](c6ncccc6)[C@@H](c6c(c(c(p6[C@@H](c6ncccc6)[c]64p1[c]2([c]5([c]36C)C)c1ccccc1)c1ccccc1)C)C)c1ncccc1)C)C)(C#[O])(C#[O])C#[O])c1ccccc1)(C#[O])C#[O]
• Title of publication: Nonbenzenoid aromaticity of 1-phosphafulvenes: synthesis of phosphacymantrenes.
• Authors of publication: Liu, Yanjie; Tian, Rongqiang; Duan, Zheng; Mathey, François
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 476 - 479
• a: 12.0038 ± 0.0006 Å
• b: 13.6029 ± 0.0007 Å
• c: 18.5921 ± 0.001 Å
• α: 102.356 ± 0.003°
• β: 97.645 ± 0.003°
• γ: 113.816 ± 0.003°
• Cell volume: 2629.9 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1343
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No