Information card for entry 4024049

Structure parameters

• Formula: C35 H25 Cl N2
• Calculated formula: C35 H25 Cl N2
• SMILES: Clc1ccc2N=C3N(Cc2c1)C(=C(c1ccccc1)c1ccccc1)C3(c1ccccc1)c1ccccc1
• Title of publication: Intramolecular Ketenimine-Ketenimine [2 + 2] and [4 + 2] Cycloadditions
• Authors of publication: Mateo Alajarín; Baltasar Bonillo; Pilar Sánchez-Andrada; Ángel Vidal; Delia Bautista
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5863 - 5866
• a: 10.6859 ± 0.0007 Å
• b: 11.3239 ± 0.0007 Å
• c: 12.033 ± 0.0008 Å
• α: 98.383 ± 0.002°
• β: 107.507 ± 0.002°
• γ: 107.461 ± 0.002°
• Cell volume: 1279.27 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No