Information card for entry 7053152

Structure parameters

• Formula: C34 H31 Cl N2 Ni O2
• Calculated formula: C34 H31 Cl N2 Ni O2
• SMILES: [Ni]1234(Cl)([cH]5[cH]4[cH]3[cH]2[cH]15)=C1N(C2=C(C(=O)c3ccccc3C2=O)N1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• Title of publication: Redox-active cyclopentadienyl Ni complexes with quinoid N-heterocyclic carbene ligands for the electrocatalytic hydrogen release from chemical fuels
• Authors of publication: Luca, Oana R.; Huang, Daria L.; Takase, Michael K.; Crabtree, Robert H.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 11
• Pages of publication: 3402
• a: 11.7071 ± 0.0002 Å
• b: 15.649 ± 0.0003 Å
• c: 15.7529 ± 0.0011 Å
• α: 90°
• β: 99.715 ± 0.007°
• γ: 90°
• Cell volume: 2844.6 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0732
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No