Information card for entry 7028753

Structure parameters

• Common name: N2,N2',N6,N6'-tetrakis(5-tert-butyl-1H pyrazol-3-yl)- 4,4'-bipyridine-2,2',6,6'-tetracarboxamide
• Formula: C51 H79 N17 O10
• Calculated formula: C51 H79 N17 O10
• SMILES: O=C(Nc1n[nH]c(C(C)(C)C)c1)c1nc(cc(c1)c1cc(nc(C(=O)Nc2n[nH]c(c2)C(C)(C)C)c1)C(=O)Nc1n[nH]c(c1)C(C)(C)C)C(=O)Nc1n[nH]c(c1)C(C)(C)C.O.O=CN(C)C.O=CN(C)C.O.O.O=CN(C)C
• Title of publication: Saddling up copper - new twists on a metallo-wheel.
• Authors of publication: Zarrabi, Niloofar; Hayward, John J.; Clegg, William; Pilkington, Melanie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 6
• Pages of publication: 2352 - 2355
• a: 17.4186 ± 0.0011 Å
• b: 32.397 ± 0.002 Å
• c: 10.541 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5948.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2401
• Weighted residual factors for all reflections included in the refinement: 0.2439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No