Information card for entry 7027780

Structure parameters

• Chemical name: (2,9-dimethyl-1,10-phenanthroline)(2-cyanoguanidine)copper(I) tetrafluoroborate acetonitrile adduct (1/1)
• Formula: C18 H19 B Cu F4 N7
• Calculated formula: C18 H19 B Cu F4 N7
• SMILES: [Cu]1([n]2c(ccc3ccc4ccc([n]1c4c23)C)C)[N]#CN=C(N)N.N#CC.[B](F)(F)(F)[F-]
• Title of publication: The role of π‒π stacking interactions in stabilising trigonal planar copper(I) in Cu(BF4)‒2,9-dimethyl-1,10-phenanthroline‒nitrile systems†
• Authors of publication: Blake, Alexander J.; Hubberstey, Peter; Li, Wan-Sheung; Quinlan, Daniel J.; Russell, Claire E.; Sampson, Claire L.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 4261
• a: 14.959 ± 0.005 Å
• b: 20 ± 0.014 Å
• c: 6.803 ± 0.006 Å
• α: 90°
• β: 92.35 ± 0.05°
• γ: 90°
• Cell volume: 2034 ± 2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0185
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No