Information card for entry 4081241

Structure parameters

• Formula: C8 H9 Cl2 O P
• Calculated formula: C8 H9 Cl2 O P
• SMILES: ClCP(=O)(c1ccccc1)CCl
• Title of publication: A Novel [FeFe] Hydrogenase Model with a (SCH2)2P═O Moiety
• Authors of publication: Almazahreh, Laith R.; Apfel, Ulf-Peter; Imhof, Wolfgang; Rudolph, Manfred; Görls, Helmar; Talarmin, Jean; Schollhammer, Philippe; El-khateeb, Mohammad; Weigand, Wolfgang
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 16
• Pages of publication: 4523
• a: 12.741 ± 0.0004 Å
• b: 7.3835 ± 0.0002 Å
• c: 10.5054 ± 0.0003 Å
• α: 90°
• β: 102.665 ± 0.002°
• γ: 90°
• Cell volume: 964.23 ± 0.05 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0665
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.2207
• Weighted residual factors for all reflections included in the refinement: 0.2216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No