Information card for entry 7038594

Structure parameters

• Formula: C11 H10 Cl N O
• Calculated formula: C11 H10 Cl N O
• SMILES: ClCCn1cc(c2ccccc12)C=O
• Title of publication: Palladacycles of unsymmetrical (N,C(-),E) (E = S/Se) pincers based on indole: their synthesis, structure and application in the catalysis of Heck coupling and allylation of aldehydes.
• Authors of publication: Singh, Mahabir P.; Saleem, Fariha; Rao, Gyandshwar K.; Kumar, S.; Joshi, Hemant; Singh, Ajai K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 6718 - 6725
• a: 9.037 ± 0.002 Å
• b: 9.87 ± 0.003 Å
• c: 11.84 ± 0.003 Å
• α: 90°
• β: 111.558 ± 0.004°
• γ: 90°
• Cell volume: 982.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No