Information card for entry 4065278

Structure parameters

• Formula: C20 H27 Fe O2 P
• Calculated formula: C20 H27 Fe O2 P
• SMILES: [c]12([c]3([c]4([Fe]5678923([c]2([c]5([c]6([c]9([c]82C)C)C)C)C)[p]1[c]47C(=O)C)C)C)C(=O)C
• Title of publication: Homoannular Double Friedel‒Crafts Acylation of Phosphametallocenes
• Authors of publication: Ogasawara, Masamichi; Ogura, Morihiko; Sakamoto, Takeshi; Watanabe, Susumu; Arae, Sachie; Nakajima, Kiyohiko; Takahashi, Tamotsu
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 18
• Pages of publication: 5045
• a: 11.889 ± 0.0005 Å
• b: 16.1841 ± 0.0007 Å
• c: 9.9571 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1915.87 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No