Information card for entry 4337696

Structure parameters

• Formula: C84 H70 B2 Cl4 Cu2 F8 N4 O2 P4
• Calculated formula: C84 H70 B2 Cl4 Cu2 F8 N4 O2 P4
• SMILES: [B](F)(F)(F)[F-].c1(ccccc1)[P]1(c2ccccc2)[Cu]2([n]3ccc(C)[n]4c3c3[n]2c(cc[n]3[Cu]24[P](c3c(cccc3)Oc3c(cccc3)[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)C)[P](c2ccccc2)(c2ccccc2Oc2c1cccc2)c1ccccc1.C(Cl)Cl.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Regulation of the rate of dinucleation of a monocopper(i) complex containing bipyrimidine rotary units by restricted double pyrimidine rotation.
• Authors of publication: Hattori, Yohei; Nishikawa, Michihiro; Kusamoto, Tetsuro; Kume, Shoko; Nishihara, Hiroshi
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 2831 - 2840
• a: 10.7259 ± 0.0017 Å
• b: 16.573 ± 0.003 Å
• c: 22.259 ± 0.004 Å
• α: 90°
• β: 90.533 ± 0.002°
• γ: 90°
• Cell volume: 3956.6 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No