Information card for entry 2016385

Structure parameters

• Chemical name: trichlorido(μ~3~-triethylphosphine oxide-κ^3^O:O:O)tris(μ~2~-triethylphosphine oxide-κ^2^O:O)trilithium(I) toluene solvate
• Formula: C31 H68 Cl3 Li3 O4 P4
• Calculated formula: C31 H68 Cl3 Li3 O4 P4
• SMILES: Cl[Li]12[O](=P(CC)(CC)CC)[Li]3(Cl)[O](=P(CC)(CC)CC)[Li](Cl)([O]1=P(CC)(CC)CC)[O]23=P(CC)(CC)CC.c1(ccccc1)C
• Title of publication: Two pseudopolymorphs of LiCl trimers with semicubane structures
• Authors of publication: Wioleta Domanska-Babul; Katarzyna Baranowska; Jerzy Pikies
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m20 - m22
• a: 11.3414 ± 0.0007 Å
• b: 32.9899 ± 0.0019 Å
• c: 16.1 ± 0.001 Å
• α: 90°
• β: 134.162 ± 0.003°
• γ: 90°
• Cell volume: 4321.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0932
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes