Information card for entry 7219047

Structure parameters

• Chemical name: [5-(2'-Pyridinoyl)-6-(pyrid-2-yl)-5H-dipyrido[3,2-d:2',3'-f][1,3]diazepine] complex with Zn(hfac)2
• Formula: C32 H16 F12 N6 O5 Zn
• Calculated formula: C32 H16 F12 N6 O5 Zn
• SMILES: [Zn]123(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)[n]1cccc2N=C(N(c4c([n]3ccc4)c12)C(=O)c1ncccc1)c1ncccc1
• Title of publication: Probing the reactivity of a 2,2′-bipyridyl-3,3′-bis-imine ligand by X-ray crystallography
• Authors of publication: Wang, Jian; Hayward, John J.; Gumbau-Brisa, Roger; Wallis, John D.; Stoeckli-Evans, Helen; Pilkington, Melanie
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1159
• a: 9.5227 ± 0.0008 Å
• b: 12.9131 ± 0.0011 Å
• c: 13.7732 ± 0.0011 Å
• α: 80.759 ± 0.01°
• β: 80.757 ± 0.01°
• γ: 84.987 ± 0.01°
• Cell volume: 1646.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0831
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No