Information card for entry 1514687

Structure parameters

• Formula: C35 H48 Cl N3 O2
• Calculated formula: C35 H48 Cl N3 O2
• SMILES: [Cl-].Oc1c(NCC[n+]2c3c(n(c4c(cc(cc4C)C)C)c2)cccc3)cc(cc1C(C)(C)C)C(C)(C)C.O=C(C)C
• Title of publication: Unexpected rearrangements in the synthesis of an unsymmetrical tridentate dianionic N-heterocyclic carbene
• Authors of publication: Despagnet-Ayoub, Emmanuelle; Miqueu, Karinne; Sotiropoulos, Jean-Marc; Henling, Lawrence M.; Day, Michael W.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2117
• a: 10.3948 ± 0.0005 Å
• b: 12.9525 ± 0.0006 Å
• c: 25.0752 ± 0.0013 Å
• α: 90°
• β: 92.424 ± 0.003°
• γ: 90°
• Cell volume: 3373.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 2.4
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No