Information card for entry 7003747

Structure parameters

• Formula: C18 H14 Fe2 O5
• Calculated formula: C18 H14 Fe2 O5
• SMILES: [Fe]12345([Fe]67(C8([c]94[cH]3[cH]2[cH]1[c]59C(=C[C]7(=[CH]68)C)C)C)(C#[O])(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Experimental and theoretical aspects of the haptotropic rearrangement of diiron and diruthenium carbonyl complexes bound to 4,6,8-trimethylazulene
• Authors of publication: Tsuchiya, Kazuhiro; Ideta, Keiko; Mogi, Koichi; Sunada, Yusuke; Nagashima, Hideo
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 20
• Pages of publication: 2708 - 2716
• a: 11.1421 ± 0.0019 Å
• b: 13.0886 ± 0.0018 Å
• c: 11.895 ± 0.002 Å
• α: 90 ± 0.0007°
• β: 106.337 ± 0.0008°
• γ: 90 ± 0.0007°
• Cell volume: 1664.7 ± 0.5 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No