Information card for entry 4082471

Structure parameters

• Formula: C104 H75 Cl10 Cu N2
• Calculated formula: C104 H75 Cl10 Cu N2
• SMILES: [Cu](Cl)=C1N(C=CN1c1c(cc(cc1C(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2)C)C(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2)c1c(cc(cc1C(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2)C)C(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: IPr*(2-Np)—An Exceedingly Bulky N-Heterocyclic Carbene
• Authors of publication: Dierick, Steve; Dewez, Damien F.; Markó, István E.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 3
• Pages of publication: 677
• a: 14.1747 ± 0.0004 Å
• b: 14.3542 ± 0.0002 Å
• c: 25.0078 ± 0.0008 Å
• α: 73.281 ± 0.002°
• β: 82.616 ± 0.003°
• γ: 78.712 ± 0.002°
• Cell volume: 4764.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2542
• Weighted residual factors for all reflections included in the refinement: 0.2701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No