Information card for entry 7705177

Structure parameters

• Common name: [Cu(NNN-ligand)]2 (Me4N)2 DMF
• Chemical name: The asymmetric of methyland allyl groups in 2,6-positions of phenyl ring led to conformational isomer disorder with occypancies of 0.60 and 0.40 in this structure. The final refinement of disordered model of cation Me4N+ gave occupancies of 0.54 and 0.46. The DMF molecule was located in a symmetric position so that the occupancies of this molecule were set to half manually. The bond lengths, bond angles and the temperature factors of disordered DMF were restrained by using commands of DFIX and DELU & SIMU. The temperature of other disordered atoms was avaraged by DELU & SIMU commands only. All the hydrogen atoms were added geometrically.
• Formula: C65 H81 Cu2 N9 O5
• Calculated formula: C65 H81 Cu2 N9 O5
• Title of publication: Copper(II)-hydroxide facilitated C-C bond formation: the carboxamido pyridine system <i>versus</i> the methylimino pyridine system.
• Authors of publication: Li, Yinghua; Fan, Weibin; Zhang, Zilong; Xie, Xingkun; Xiang, Shiqun; Huang, Deguang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 35
• Pages of publication: 12189 - 12196
• a: 13.7621 ± 0.0004 Å
• b: 21.9194 ± 0.0004 Å
• c: 19.9436 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6016.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No