Information card for entry 1546540

Structure parameters

• Chemical name: DH-113
• Formula: C36 H76 Nb O2 P3 Si6
• Calculated formula: C36 H76 Nb O2 P3 Si6
• SMILES: [Nb]12([P](C[Si](C[P]1(C)C)(C[P]2(C)C)C)(C)C)(#[Si]c1c(cc(cc1C([Si](C)(C)C)[Si](C)(C)C)C(C)(C)C)C([Si](C)(C)C)[Si](C)(C)C)(C#[O])C#[O]
• Title of publication: Triple bonds of niobium with silicon, germaniun and tin: the tetrylidyne complexes [(κ3-tmps)(CO)2NbE‒R] (E = Si, Ge, Sn; tmps = MeSi(CH2PMe2)3; R = aryl)
• Authors of publication: Filippou, Alexander C.; Hoffmann, David; Schnakenburg, Gregor
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 13.548 ± 0.005 Å
• b: 18.581 ± 0.009 Å
• c: 20.379 ± 0.007 Å
• α: 90°
• β: 100.01 ± 0.02°
• γ: 90°
• Cell volume: 5052 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.287
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No