Information card for entry 4062365

Structure parameters

• Formula: C42 H65 Cl N2 Ru
• Calculated formula: C42 H65 Cl N2 Ru
• SMILES: [Ru]1234(Cl)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CCCCC
• Title of publication: A Combined Experimental and Theoretical Study Examining the Binding of N-Heterocyclic Carbenes (NHC) to the Cp*RuCl (Cp* = η^5^-C~5~Me~5~) Moiety: Insight into Stereoelectronic Differences between Unsaturated and Saturated NHC Ligands
• Authors of publication: Hillier, Anna C.; Sommer, William J.; Yong, Ben S.; Petersen, Jeffrey L.; Cavallo, Luigi; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2003
• Journal volume: 22
• Journal issue: 21
• Pages of publication: 4322 - 4326
• a: 12.225 ± 0.0012 Å
• b: 31.338 ± 0.003 Å
• c: 10.5834 ± 0.001 Å
• α: 90°
• β: 93.469 ± 0.002°
• γ: 90°
• Cell volume: 4047.1 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No