Information card for entry 7706039

Structure parameters

• Formula: C41 H32 Mn2 N2 O5 P2
• Calculated formula: C41 H32 Mn2 N2 O5 P2
• SMILES: C([Mn]1234(C#[O])(C#[O])[c]5([c]1([c]2([c]13[C@@H]([C@H]([c]23p6[c]7([c]8([c]2(C)[Mn]3678(C#[O])(C#[O])[p]451)C)c1ccccc1)c1ccccn1)c1ccccn1)C)C)c1ccccc1)#[O].C([Mn]1234(C#[O])(C#[O])[c]5([c]1([c]2([c]13[C@H]([C@@H]([c]23p6[c]7([c]8([c]2(C)[Mn]3678(C#[O])(C#[O])[p]451)C)c1ccccc1)c1ccccn1)c1ccccn1)C)C)c1ccccc1)#[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: 15.6738 ± 0.0003 Å
• b: 9.62622 ± 0.00018 Å
• c: 24.7524 ± 0.0005 Å
• α: 90°
• β: 90.0503 ± 0.0017°
• γ: 90°
• Cell volume: 3734.63 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No