Information card for entry 2233347

Structure parameters

• Chemical name: 2-[(<i>Z</i>)-4,7-Dichloro-3,3-dimethyl-2,3-dihydro-1<i>H</i>-indol-2- ylidene]-3-oxopropanenitrile
• Formula: C13 H10 Cl2 N2 O
• Calculated formula: C13 H10 Cl2 N2 O
• SMILES: Clc1ccc(Cl)c2N/C(=C(C#N)\C=O)C(c12)(C)C
• Title of publication: 2-[(<i>Z</i>)-4,7-Dichloro-3,3-dimethyl-2,3-dihydro-1<i>H</i>-indol-2-ylidene]-3-oxopropanenitrile
• Authors of publication: Helliwell, Madeleine; Baradarani, Mehdi M.; Mohammadnejadaghdam, Razieh; Afghan, Arash; Joule, John A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o233
• a: 7.0535 ± 0.0008 Å
• b: 7.9455 ± 0.001 Å
• c: 12.2883 ± 0.0015 Å
• α: 105.151 ± 0.002°
• β: 104.855 ± 0.002°
• γ: 95.296 ± 0.002°
• Cell volume: 633.09 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes