Information card for entry 4032558

Structure parameters

• Formula: C11 H11 N3
• Calculated formula: C11 H11 N3
• SMILES: CN(C)c1ccc(cc1)C(C#N)C#N
• Title of publication: Effect of Substituents on the Bond Strength of Air-Stable Dicyanomethyl Radical Thermochromes.
• Authors of publication: Peterson, Joshua P.; Geraskina, Margarita R.; Zhang, Rui; Winter, Arthur H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 6497 - 6501
• a: 8.032 ± 0.002 Å
• b: 6.421 ± 0.002 Å
• c: 19.345 ± 0.004 Å
• α: 90 ± 0.03°
• β: 96.34 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 991.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No