Information card for entry 7006977

Structure parameters

• Formula: C49 H57 Br2 Cl6 N7 Ni
• Calculated formula: C45 H51 Br2 Cl6 N5 Ni
• SMILES: [Ni]12(Br)(Br)[n]3c(C(=N\c4c(C(C)C)cccc4C(C)C)\C)cccc3c3[n]1c(ccc3)c1[n]2c(ccc1)C(=N\c1c(cccc1C(C)C)C(C)C)\C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Mono- vs. bi-metallic assembly on a bulky bis(imino)terpyridine framework: a combined experimental and theoretical study.
• Authors of publication: Champouret, Yohan D. M.; Maréchal, Jean-Didier; Dadhiwala, Ishaq; Fawcett, John; Palmer, Donna; Singh, Kuldip; Solan, Gregory A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 19
• Pages of publication: 2350 - 2361
• a: 11.257 ± 0.002 Å
• b: 12.916 ± 0.002 Å
• c: 19.574 ± 0.004 Å
• α: 84.66 ± 0.003°
• β: 84.591 ± 0.003°
• γ: 67.688 ± 0.003°
• Cell volume: 2616.1 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.057
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No