Information card for entry 4075841

Structure parameters

• Formula: C39 H49 Cl N2 Ni
• Calculated formula: C39 H49 Cl N2 Ni
• SMILES: [Ni]1234(Cl)(=C5N(C=CN5c5c(cccc5C(C)C)C(C)C)c5c(cccc5C(C)C)C(C)C)[cH]5[cH]1[cH]2[cH]3[cH]45.c1(ccccc1)C
• Title of publication: Simple Synthesis of CpNi(NHC)Cl Complexes (Cp = Cyclopentadienyl; NHC = N-Heterocyclic Carbene)
• Authors of publication: Kelly, Roy A.; Scott, Natalie M.; Díez-González, Silvia; Stevens, Edwin D.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 14
• Pages of publication: 3442
• a: 18.4334 ± 0.0007 Å
• b: 13.3687 ± 0.0005 Å
• c: 14.2661 ± 0.0006 Å
• α: 90°
• β: 92.982 ± 0.001°
• γ: 90°
• Cell volume: 3510.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No