Information card for entry 7208102

Structure parameters

• Formula: C22 H16 Fe
• Calculated formula: C22 H16 Fe
• Title of publication: Probing CH-π(alkyne) interactions in a series of ethynylferrocenes
• Authors of publication: McAdam, C. John; Cameron, Scott A.; Hanton, Lyall R.; Manning, Anthony R.; Moratti, Stephen C.; Simpson, Jim
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 4369
• a: 10.5532 ± 0.0008 Å
• b: 10.8903 ± 0.0008 Å
• c: 13.9116 ± 0.0011 Å
• α: 90°
• β: 106.76 ± 0.004°
• γ: 90°
• Cell volume: 1530.9 ± 0.2 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 3
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No