Information card for entry 7006381

Structure parameters

• Formula: C78 H64 B2 Cu N6
• Calculated formula: C78 H64 B2 Cu N6
• SMILES: [Cu]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Structural systematics of the [Cu(chelate)3][Y]2 series. An interesting crystallographic structural insight involving vibronic coupling and the Jahn-Teller effect (JTE). The syntheses and low temperature crystal structures of tris(2,2'bipyridyl)copper(II) tetraphenylborate and tris(2,2'bipyridyl)zinc(II) tetraphenylborate.
• Authors of publication: Murphy, Brian; Aljabri, Moza; Ahmed, Aaleya Mohamed; Murphy, Gillian; Hathaway, Brian J.; Light, Mark E.; Geilbrich, Thomas; Hursthouse, Michael B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 2
• Pages of publication: 357 - 367
• a: 12.5437 ± 0.0003 Å
• b: 14.4955 ± 0.0004 Å
• c: 35.1285 ± 0.0011 Å
• α: 90°
• β: 102.43 ± 0.001°
• γ: 90°
• Cell volume: 6237.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1977
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No