Information card for entry 4072930

Structure parameters

• Formula: C34 H36 Fe P2 Si
• Calculated formula: C34 H36 Fe P2 Si
• SMILES: [Fe]123456([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([Si](C6)(C)C)[cH]2[cH]3[cH]4[cH]51
• Title of publication: Structural and Redox Properties of Novel Spirocyclic 1-Sila-3-ferracyclobutanes, [(η5-C5H4)Fe(L2)CH2SiMe2], L2= P−P (diphosphine)
• Authors of publication: Kumar, Mukesh; Cervantes-Lee, Francisco; Sharma, Hemant K.; Pannell, Keith H.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 3005
• a: 12.3293 ± 0.0017 Å
• b: 12.9894 ± 0.0018 Å
• c: 18.476 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2958.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0691
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No