Information card for entry 7708850

Structure parameters

• Formula: C75 H94 Fe2 Ga2 O6
• Calculated formula: C75 H94 Fe2 Ga2 O6
• SMILES: [Fe]1234(C#[O])(C#[O])([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)C(=C)CC[O]1[Ga](c2c(cc(cc2C)C)C)(c2c(cc(cc2C)C)C)[O]([Ga]1(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)CCC(=C)[Fe]1234(C#[O])(C#[O])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.c1(ccccc1)C
• Title of publication: C-O and C-C bond cleavage of α,β-unsaturated esters with the assistance of a gallane(pyridyl)iron complex.
• Authors of publication: Muraoka, Takako; Siti, Nursaliha; Ueno, Keiji
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 44
• Pages of publication: 15996 - 16002
• a: 13.572 ± 0.003 Å
• b: 28.859 ± 0.005 Å
• c: 17.651 ± 0.003 Å
• α: 90°
• β: 99.767 ± 0.005°
• γ: 90°
• Cell volume: 6813 ± 2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No