Information card for entry 7238557

Structure parameters

• Formula: C13 H10 Fe O
• Calculated formula: C13 H10 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: 8.9366 ± 0.0009 Å
• b: 9.5424 ± 0.001 Å
• c: 12.1196 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1033.52 ± 0.19 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0208
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No