Information card for entry 4073010

Structure parameters

• Common name: DHP-(Fe(CO)3)2
• Formula: C36 H34 Fe2 O6
• Calculated formula: C36 H34 Fe2 O6
• SMILES: CC(C)(C)[C]12[CH]3=[C]45c6ccccc6[C]67=[CH]8[C]9(=[CH](C%10=CC=C([CH]=1[Fe]235(C#[O])(C#[O])C#[O])[C@@]4(C)[C@@]6%10C)[Fe]789(C#[O])(C#[O])C#[O])C(C)(C)C.CC(C)(C)[C]12[CH]3=[C]45c6ccccc6[C]67=[CH]8[C]9(=[CH](C%10=CC=C([CH]=1[Fe]235(C#[O])(C#[O])C#[O])[C@]4(C)[C@]6%10C)[Fe]789(C#[O])(C#[O])C#[O])C(C)(C)C
• Title of publication: Synthesis and Structures of Dimethyldihydropyrene Iron Carbonyl Complexes
• Authors of publication: Zhang, Rui; Fan, Wei; Twamley, Brendan; Berg, David J.; Mitchell, Reginald H.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 1888
• a: 16.2931 ± 0.0007 Å
• b: 18.4265 ± 0.0008 Å
• c: 20.346 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6108.4 ± 0.5 ų
• Cell temperature: 86 ± 2 K
• Ambient diffraction temperature: 86 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No