Information card for entry 4089312

Structure parameters

• Common name: compound 1Ni
• Formula: C31 H46 B Co N6 Ni O4
• Calculated formula: C31 H46 B Co N6 Ni O4
• SMILES: C(#[O])[Co](C#[O])(C#[O])([Ni]12[n]3c(cc(C(C)C)n3[BH](n3c(cc(C(C)C)[n]13)C(C)C)n1c(cc(C(C)C)[n]21)C(C)C)C(C)C)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: 18.9753 ± 0.0014 Å
• b: 17.16 ± 0.0007 Å
• c: 11.1031 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3615.3 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.662
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No