Information card for entry 4089316

Structure parameters

• Common name: compound 1'Ni_hexane
• Formula: C25 H33 B Br3 Co N6 Ni O4
• Calculated formula: C25 H33 B Br3 Co N6 Ni O4
• SMILES: Brc1c([n]2[Ni]3([Co](C#[O])(C#[O])(C#[O])C#[O])[n]4n(c(c(Br)c4C)C)[BH](n2c1C)n1[n]3c(c(Br)c1C)C)C.CCCCCC
• 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: 21.8178 ± 0.0014 Å
• b: 13.9755 ± 0.001 Å
• c: 11.3967 ± 0.0008 Å
• α: 90°
• β: 104.545 ± 0.003°
• γ: 90°
• Cell volume: 3363.6 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.781
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No