Information card for entry 4076668

Structure parameters

• Chemical name: 1,2-Diphenyl-3,4-bis(trimethylsilylcyclobutadiene bis[1,2-dimethoxyethane(lithium)]
• Formula: C30 H48 Li2 O4 Si2
• Calculated formula: C30 H48 Li2 O4 Si2
• SMILES: [C]123(=[C]45([C]67(=[C]81([Li]1246([O](C)CC[O]1C)[Si]8(C)(C)C)[Li]1357[O](C)CC[O]1C)[Si](C)(C)C)c1ccccc1)c1ccccc1
• Title of publication: Aromaticity of the Cyclobutadiene Dianion: Structural Characteristics and Magnetic Properties
• Authors of publication: Sekiguchi, Akira; Matsuo, Tsukasa; Tanaka, Masanobu
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 6
• Pages of publication: 1072
• a: 11.115 ± 0.0012 Å
• b: 11.032 ± 0.0013 Å
• c: 15.661 ± 0.0011 Å
• α: 74.98 ± 0.006°
• β: 70.856 ± 0.006°
• γ: 63.375 ± 0.005°
• Cell volume: 1607.4 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No