Information card for entry 4073528

Structure parameters

• Formula: C18 H26 Fe N2 P2
• Calculated formula: C18 H26 Fe N2 P2
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17892456[C]2(P4N(P3N4C(C)(C)C)C(C)(C)C)[cH]1[cH]7[cH]8[cH]92
• Title of publication: Synthesis and Molecular Structure of 1,3-Di-tert-butyl-2,4-bis(cyclodipentadienyl)iron(II) 1,3,2,4-Diazadiphosphetidine, [Fe(η5-C5H4)2(PNtBu)2]
• Authors of publication: Balakrishna, Maravanji S.; Mague, Joel T.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 18
• Pages of publication: 4677
• a: 15.543 ± 0.001 Å
• b: 23.253 ± 0.002 Å
• c: 9.9437 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3593.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0209
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No