Information card for entry 4333031

Structure parameters

• Formula: C45 H50 Br3 Cl3 N4 Ni2 O
• Calculated formula: C45 H50 Br3 Cl3 N4 Ni2 O
• SMILES: [Ni]123([Br][Ni]45(Br)[O]1c1c(c6[n]3c(C(=[N]2c2c(cccc2C(C)C)C(C)C)C)ccc6)cccc1c1[n]4c(ccc1)C(=[N]5c1c(cccc1C(C)C)C(C)C)C)Br.C(Cl)(Cl)Cl
• Title of publication: Spacially Confined M2Centers (M = Fe, Co, Ni, Zn) on a Sterically Bulky Binucleating Support: Synthesis, Structures and Ethylene Oligomerization Studies
• Authors of publication: Champouret, Yohan D. M.; Fawcett, John; Nodes, William J.; Singh, Kuldip; Solan, Gregory A.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9890 - 9900
• a: 13.6891 ± 0.0019 Å
• b: 34.633 ± 0.005 Å
• c: 10.2467 ± 0.0014 Å
• α: 90°
• β: 107.021 ± 0.003°
• γ: 90°
• Cell volume: 4645.1 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0913
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No