Information card for entry 4079868

Structure parameters

• Formula: C47 H46 Cu F6 N5 O0.5 P3
• Calculated formula: C47 H46 Cu F6 N5 O0.5 P3
• SMILES: Cc1cc(C)c2c3n1[Cu]1([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=C1N3C(C=C2)=NN1c1ccccc1.[P](F)(F)(F)(F)(F)[F-].N#CC.O(CC)CC
• Title of publication: A Planar π-Conjugated Naphthyridine-Based N-Heterocyclic Carbene Ligand and Its Derived Transition-Metal Complexes
• Authors of publication: Liu, Xiaolong; Pan, Shanfei; Wu, Junshi; Wang, Yapei; Chen, Wanzhi
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 209
• a: 30.2096 ± 0.0008 Å
• b: 11.4537 ± 0.0004 Å
• c: 28.5882 ± 0.0008 Å
• α: 90°
• β: 110.919 ± 0.003°
• γ: 90°
• Cell volume: 9239.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0715
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No