Information card for entry 7002354

Structure parameters

• Formula: C20 H20 Fe O
• Calculated formula: C20 H20 Fe O
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]8([cH]7[cH]6[cH]51)C1=C[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2C1
• Title of publication: Visible light driven room temperature Pauson‒Khand reaction
• Authors of publication: Coleman, Anthony C.; Long, Conor; Meetsma, Auke; Feringa, Ben L.; Browne, Wesley R.; Pryce, Mary T.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 38
• Pages of publication: 7885 - 7887
• a: 8.7216 ± 0.0012 Å
• b: 10.2643 ± 0.0014 Å
• c: 10.3445 ± 0.0014 Å
• α: 60.6174 ± 0.0014°
• β: 88.8587 ± 0.0016°
• γ: 69.6825 ± 0.0015°
• Cell volume: 743.79 ± 0.18 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No