Information card for entry 2242889

Structure parameters

• Common name: 1,3-Di-<i>tert</i>-butyl-2-chloro-1,3,2-diazaphosphorinane
• Chemical name: 1,3-Di-<i>tert</i>-butyl-2-chloro-1,3,2-diazaphosphinane
• Formula: C11 H24 Cl N2 P
• Calculated formula: C11 H24 Cl N2 P
• SMILES: ClP1N(CCCN1C(C)(C)C)C(C)(C)C
• Title of publication: Crystal structure of 1,3-di-<i>tert</i>-butyl-2-chloro-1,3,2-diazaphosphorinane {-} a saturated six-membered phosphorus nitrogen heterocycle with a partially flattened chair conformation and a long P^III^—Cl bond
• Authors of publication: Mecke, Erik; Frank, Walter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 552 - 556
• a: 12.5954 ± 0.0005 Å
• b: 9.1549 ± 0.0003 Å
• c: 12.9614 ± 0.0006 Å
• α: 90°
• β: 101.547 ± 0.003°
• γ: 90°
• Cell volume: 1464.33 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes