Information card for entry 7023031

Structure parameters

• Formula: C19 H21 Mo O6 P
• Calculated formula: C19 H21 Mo O6 P
• SMILES: C12(CCC1)O[P]2(C1(C(=C(C(=C1C)C)C)C)C)[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• 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: 11.4412 ± 0.0003 Å
• b: 14.28 ± 0.0004 Å
• c: 12.4894 ± 0.0004 Å
• α: 90°
• β: 96.323 ± 0.002°
• γ: 90°
• Cell volume: 2028.11 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No