Information card for entry 4075840

Structure parameters

• Formula: C26 H31 Cl N2 Ni
• Calculated formula: C26 H31 Cl N2 Ni
• SMILES: [Ni]1234(=C5N(CCN5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)([cH]5[cH]1[cH]2[cH]3[cH]45)Cl
• 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: 32.628 ± 0.004 Å
• b: 8.475 ± 0.0009 Å
• c: 33.522 ± 0.004 Å
• α: 90°
• β: 92.507 ± 0.002°
• γ: 90°
• Cell volume: 9260.7 ± 1.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No