Information card for entry 7208103

Structure parameters

• Formula: C24 H20 Fe2
• Calculated formula: C24 H20 Fe2
• 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: 7.5456 ± 0.0005 Å
• b: 10.1672 ± 0.0007 Å
• c: 11.635 ± 0.0007 Å
• α: 90°
• β: 98.492 ± 0.004°
• γ: 90°
• Cell volume: 882.82 ± 0.1 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 2 K
• Number of distinct elements: 3
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No