Information card for entry 7040847

Structure parameters

• Formula: C9 H11 Cl N2 O
• Calculated formula: C9 H11 Cl N2 O
• SMILES: Clc1ccc(NC(=O)N(C)C)cc1
• Title of publication: Hydroamination of carbodiimides, isocyanates, and isothiocyanates by a bis(phosphinoselenoic amide) supported titanium(iv) complex.
• Authors of publication: Bhattacharjee, Jayeeta; Das, Suman; Kottalanka, Ravi K.; Panda, Tarun K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17824 - 17832
• a: 9.1347 ± 0.0003 Å
• b: 11.3629 ± 0.0004 Å
• c: 18.5528 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1925.72 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No