Information card for entry 4089314

Structure parameters

• Common name: compound 1Fe
• Formula: C31 H46 B Co Fe N6 O4
• Calculated formula: C31 H46 B Co Fe N6 O4
• SMILES: [Co]([Fe]12[n]3n(c(cc3C(C)C)C(C)C)[BH](n3[n]1c(cc3C(C)C)C(C)C)n1[n]2c(cc1C(C)C)C(C)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Rational Synthesis and Reversible Metal−Metal Bond Scission of Heterobimetallic Xenophilic Complexes Containing an Unsupported, Polar Metal−Metal Bond, TpiPr2M−Co(CO)3L (M = Ni, Co, Fe, Mn; L = CO, PPh3)
• Authors of publication: Uehara, Kazuhiro; Hikichi, Shiro; Akita, Munetaka
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 24
• Pages of publication: 5002
• a: 18.766 ± 0.0009 Å
• b: 33.6982 ± 0.0015 Å
• c: 11.1454 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7048.1 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• 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: 0.1282
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.235
• Weighted residual factors for all reflections included in the refinement: 0.2462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.289
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No