Information card for entry 4132673

Structure parameters

• Formula: C13 H10 Cl N
• Calculated formula: C13 H10 Cl N
• SMILES: Clc1cc2nccc(c2cc1)/C=C/C=C
• Title of publication: Highly Regio- and Stereoselective Catalytic Synthesis of Conjugated Dienes and Polyenes.
• Authors of publication: Nguyen, Vu T.; Dang, Hang T.; Pham, Hoang H.; Nguyen, Viet D.; Flores-Hansen, Carsten; Arman, Hadi D.; Larionov, Oleg V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 27
• Pages of publication: 8434 - 8438
• a: 3.9327 ± 0.0002 Å
• b: 20.3504 ± 0.0008 Å
• c: 12.8881 ± 0.0005 Å
• α: 90°
• β: 95.764 ± 0.004°
• γ: 90°
• Cell volume: 1026.25 ± 0.08 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No