Information card for entry 1515105

Structure parameters

• Formula: C68 H52 F6 N8 Ni O6 S2
• Calculated formula: C68 H52 F6 N8 Ni O6 S2
• SMILES: [Ni]123=C4N5C(=C(c6ccccc6)N4CCN4C=2N(C(=C4c2ccccc2)c2ccccc2)CN2C=3N(C(=C2c2ccccc2)c2ccccc2)CCN2C=1N(C(=C2c1ccccc1)c1ccccc1)C5)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Exploiting a dimeric silver transmetallating reagent to synthesize macrocyclic tetracarbene complexes
• Authors of publication: Lu, Zheng; Cramer, S. Alan; Jenkins, David M.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 3081
• a: 17.1544 ± 0.0005 Å
• b: 28.6906 ± 0.0009 Å
• c: 29.7309 ± 0.0009 Å
• α: 90°
• β: 104.592 ± 0.001°
• γ: 90°
• Cell volume: 14160.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No