Information card for entry 4312932

Structure parameters

• Formula: C44 H42 Br2 N2 Ni P2
• Calculated formula: C44 H42 Br2 N2 Ni P2
• SMILES: [Ni]1(Br)(Br)[P](C2N=C3C(N(C=2[P]1(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)(C=C(C=C3C)C)C)(c1ccccc1)c1ccccc1
• Title of publication: Metal Complexes with 2,3-Bis(diphenylphosphino)-1,4-diazadiene Ligands: Synthesis, Structures, and an Intramolecular Metal-Mediated [4 + 2] Cycloaddition Employing a Benzene Ring as a Dienophile
• Authors of publication: Dirk Walther; Stefan Liesicke; Lars Böttcher; Reinald Fischer; Helmar Görls; Gavin Vaughan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 625 - 632
• a: 20.36 ± 0.0003 Å
• b: 11.098 ± 0.0001 Å
• c: 17.9282 ± 0.0002 Å
• α: 90°
• β: 108.304 ± 0.001°
• γ: 90°
• Cell volume: 3846.01 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0186
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.45085 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No