Information card for entry 4062364

Structure parameters

• Formula: C31 H41 Cl N2 Ru
• Calculated formula: C31 H41 Cl N2 Ru
• SMILES: [Ru]1234(Cl)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 10.8443 ± 0.0005 Å
• b: 14.2778 ± 0.0008 Å
• c: 19.3782 ± 0.001 Å
• α: 90°
• β: 102.679 ± 0.001°
• γ: 90°
• Cell volume: 2927.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No