Information card for entry 7238558

Structure parameters

• Formula: C14 H12 Fe O
• Calculated formula: C14 H12 Fe O
• Title of publication: Electronic and molecular structures and bulk second‒order nonlinear optical properties of ferrocenyl ynones
• Authors of publication: Plażuk, Damian; Zakrzewski, Janusz; Nakatani, Keitaro; Makal, Anna; Woźniak, Krzysztof; Domagała, Sławomir
• Journal of publication: RSC Advances
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 3512
• a: 5.8159 ± 0.0004 Å
• b: 18.8274 ± 0.0015 Å
• c: 10.1737 ± 0.0008 Å
• α: 90°
• β: 92.45 ± 0.002°
• γ: 90°
• Cell volume: 1112.98 ± 0.15 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No