Information card for entry 7704704

Structure parameters

• Formula: C15 H14 Fe O
• Calculated formula: C15 H14 Fe O
• SMILES: [Fe]123456789[c]%10(C=O)[c]1([cH]2[cH]3[cH]4%10)CC=CC[c]15[cH]6[cH]7[cH]8[cH]91
• Title of publication: Formylation of a metathesis-derived <i>ansa</i>[4]-ferrocene: a simple route to anticancer organometallics.
• Authors of publication: Mazur, Maria; Mrozowicz, Michał; Buchowicz, Włodzimierz; Koszytkowska-Stawińska, Mariola; Kamiński, Radosław; Ochal, Zbigniew; Wińska, Patrycja; Bretner, Maria
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 33
• Pages of publication: 11504 - 11511
• a: 7.6075 ± 0.0004 Å
• b: 11.1031 ± 0.0007 Å
• c: 13.2087 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1115.7 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for significantly intense reflections: 1.7
• Goodness-of-fit parameter for all reflections included in the refinement: 1.6
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No