Information card for entry 7034987

Structure parameters

• Formula: C5 H9 Cl6 N O2 W
• Calculated formula: C5 H9 Cl6 N O2 W
• SMILES: C(=O)([C@@H]1CCC[NH2+]1)Cl.Cl[W](Cl)(Cl)(Cl)(Cl)=O
• Title of publication: The chlorinating behaviour of WCl6 towards α-aminoacids.
• Authors of publication: Bortoluzzi, Marco; Marchetti, Fabio; Murrali, Maria Grazia; Pampaloni, Guido; Zacchini, Stefano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 18
• Pages of publication: 8729 - 8738
• a: 6.6352 ± 0.0008 Å
• b: 13.0006 ± 0.0016 Å
• c: 15.6451 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1349.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No