Information card for entry 7023034

Structure parameters

• Formula: C60 H72 Li2 O14 P2 W2
• Calculated formula: C60 H72 Li2 O14 P2 W2
• SMILES: C1(=CCCC1)[P]1(C2(C(=C(C(=C2C)C)C)C)C)[O]2[Li]([O]#C[W]1(C#[O])(C#[O])(C#[O])C#[O])([O]1[P](C3=CCCC3)(C3(C(=C(C(=C3C)C)C)C)C)[W](C#[O])(C#[O])(C#[O][Li]21[O]=C1C(=C2CCCC2)CCC1)(C#[O])C#[O])[O]=C1C(=C2CCCC2)CCC1
• Title of publication: Synthesis and DFT calculations of spirooxaphosphirane complexes.
• Authors of publication: Albrecht, Carolin; Schneider, Eva; Engeser, Marianne; Schnakenburg, Gregor; Espinosa, Arturo; Streubel, Rainer
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 8897 - 8906
• a: 12.0282 ± 0.0009 Å
• b: 13.9181 ± 0.001 Å
• c: 20.8583 ± 0.0016 Å
• α: 94.714 ± 0.002°
• β: 103.892 ± 0.002°
• γ: 113.038 ± 0.002°
• Cell volume: 3058.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No