Information card for entry 7706038

Structure parameters

• Formula: C42 H34 Mn2 N2 O7 P2
• Calculated formula: C42 H34 Mn2 N2 O7 P2
• SMILES: C([Mn]1234(C#[O])(C#[O])[c]5([c]1([c]2([c]3(p45)c1ccccc1)C)C)[C@H](c1ccccn1)[C@H]([c]12[c]3([c]4([c]5(p2[Mn]1345(C#[O])(C#[O])C#[O])c1ccccc1)C)C)c1ccccn1)#[O].O.C([Mn]1234(C#[O])(C#[O])[c]5([c]1([c]2([c]3(p45)c1ccccc1)C)C)[C@@H](c1ccccn1)[C@@H]([c]12[c]3([c]4([c]5(p2[Mn]1345(C#[O])(C#[O])C#[O])c1ccccc1)C)C)c1ccccn1)#[O].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: 18.7464 ± 0.0003 Å
• b: 13.8241 ± 0.0002 Å
• c: 15.378 ± 0.0002 Å
• α: 90°
• β: 97.0866 ± 0.0014°
• γ: 90°
• Cell volume: 3954.8 ± 0.1 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: 0.0534
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No