Information card for entry 4517139

Structure parameters

• Formula: C30 H31 Fe O2 P
• Calculated formula: C30 H31 Fe O2 P
• SMILES: [Fe]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C(=O)CCCCC
• Title of publication: Intermolecular Interactions of CpFePPh3(CO)CO(CH2)5CH3: From a Crystalline Solid to a Supramolecular “Iron-Truss” Polymer
• Authors of publication: Lanigan, Nicholas; Assoud, Abdeljalil; Wang, Xiaosong
• Journal of publication: ACS Macro Letters
• Year of publication: 2014
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1281
• a: 41.3534 ± 0.0006 Å
• b: 64.6397 ± 0.0009 Å
• c: 8.1309 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21734.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.314
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No