Information card for entry 7101777

Structure parameters

• Formula: C14 H17 N O2 Se
• Calculated formula: C14 H17 N O2 Se
• SMILES: [Se]=c1c2c(ccn1C(C)C)C=C(OC)C(=C2)OC
• Title of publication: Isoquinolin-1-ylidenes as electronically tuneable ligands.
• Authors of publication: Gómez-Bujedo, Silvia; Alcarazo, Manuel; Pichon, Christophe; Alvarez, Eleuterio; Fernández, Rosario; Lassaletta, José M
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 11
• Pages of publication: 1180 - 1182
• a: 10.4152 ± 0.0004 Å
• b: 11.5802 ± 0.0005 Å
• c: 11.8762 ± 0.0005 Å
• α: 80.836 ± 0.001°
• β: 89.391 ± 0.001°
• γ: 79.542 ± 0.001°
• Cell volume: 1390.37 ± 0.1 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: 0.0279
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No