Information card for entry 2013449

Structure parameters

• Common name: 1-Ferrocenylisochromane
• Chemical name: 1-Ferrocenylisochroman
• Formula: C19 H18 Fe O
• Calculated formula: C19 H18 Fe O
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23C1c2c(CCO1)cccc2
• Title of publication: Ferrocene compounds. XXXIX. 1-Ferrocenylisochromane
• Authors of publication: Cetina, Mario; Đaković, Senka; Rapić, Vladimir; Golobič, Amalija
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: m328 - m330
• a: 11.5053 ± 0.0002 Å
• b: 18.5095 ± 0.0003 Å
• c: 7.1941 ± 0.0001 Å
• α: 90°
• β: 106.933 ± 0.001°
• γ: 90°
• Cell volume: 1465.62 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes