Information card for entry 4082545

Structure parameters

• Formula: C26 H30 Cl Li N O2 P S
• Calculated formula: C26 H30 Cl Li N O2 P S
• SMILES: ClC1=P(S[Li]([n]2c1cccc2)([O]1CCCC1)[O]1CCCC1)(c1ccccc1)c1ccccc1
• Title of publication: Structure, Bonding, and Reactivity of Room-Temperature-Stable Lithium Chloride Carbenoids
• Authors of publication: Kupper, Claudia; Molitor, Sebastian; Gessner, Viktoria H.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 347
• a: 9.2712 ± 0.0004 Å
• b: 15.4985 ± 0.0007 Å
• c: 18.1083 ± 0.0008 Å
• α: 90°
• β: 103.599 ± 0.001°
• γ: 90°
• Cell volume: 2529.03 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No