Information card for entry 7027741

Structure parameters

• Chemical name: bis(benzonitrile)-tris(μ-pyridiazine)dicopper(I) tetrafluoroborate
• Formula: C26 H22 B2 Cu2 F8 N8
• Calculated formula: C26 H22 B2 Cu2 F8 N8
• SMILES: [Cu]12([n]3[n](cccc3)[Cu]([N]#Cc3ccccc3)([n]3[n]1cccc3)[n]1[n]2cccc1)[N]#Cc1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: The role of hydrogen-bonding interactions in stabilising trigonal planar copper(I) in Cu(BF4)–pyridazine–nitrile systems †
• Authors of publication: Batsanov, Andrei S.; Begley, Michael J.; George, Michael W.; Hubberstey, Peter; Munakata, Meguma; Russell, Claire E.; Walton, Paul H.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 4251
• a: 12.9323 ± 0.0012 Å
• b: 13.1382 ± 0.0012 Å
• c: 18.8 ± 0.002 Å
• α: 92.45 ± 0.01°
• β: 91.86 ± 0.01°
• γ: 90.07 ± 0.01°
• Cell volume: 3189.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections: 0.1735
• Weighted residual factors for significantly intense reflections: 0.1393
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No