Information card for entry 4501924

Structure parameters

• Common name: pyrazine, 1,4-diethynyl-2,3,5,6-tetramethylbenzene complex
• Formula: C18 H18 N2
• Calculated formula: C18 H18 N2
• SMILES: c1cnccn1.Cc1c(C#C)c(c(C)c(c1C)C#C)C
• Title of publication: Role of sp-C−H—N Hydrogen Bonding in Crystal Engineering
• Authors of publication: Bosch, Eric
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3808
• a: 6.1713 ± 0.0013 Å
• b: 6.2673 ± 0.0014 Å
• c: 9.912 ± 0.002 Å
• α: 101.271 ± 0.003°
• β: 99.198 ± 0.003°
• γ: 90.762 ± 0.003°
• Cell volume: 370.75 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No