Information card for entry 7706037

Structure parameters

• Formula: C45 H38 Mn2 O7 P2
• Calculated formula: C45 H38 Mn2 O7 P2
• SMILES: C([Mn]1234(C#[O])(C#[O])[c]56[c]1([c]2([c]3([p]46[Mn]1234(C#[O])(C#[O])[c]6(p4[c]3([c]2([c]16C)C)c1ccccc1)[C@@H]([C@H]5c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccccc1)C)C)#[O].C([Mn]1234(C#[O])(C#[O])[c]56[c]1([c]2([c]3([p]46[Mn]1234(C#[O])(C#[O])[c]6(p4[c]3([c]2([c]16C)C)c1ccccc1)[C@H]([C@@H]5c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccccc1)C)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: 10.67365 ± 0.00018 Å
• b: 14.2261 ± 0.0003 Å
• c: 26.714 ± 0.0005 Å
• α: 90°
• β: 93.5276 ± 0.0015°
• γ: 90°
• Cell volume: 4048.69 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0891
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No