Information card for entry 4501922

Structure parameters

• Common name: 1,2-bis(4'-pyridyl)ethene, 1,4-diethynylbenzene complex
• Formula: C22 H16 N2
• Calculated formula: C22 H16 N2
• SMILES: c1cc(ccn1)/C=C/c1ccncc1.c1c(ccc(c1)C#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: 6.0763 ± 0.0006 Å
• b: 8.1851 ± 0.0008 Å
• c: 9.4838 ± 0.0009 Å
• α: 94.27 ± 0.001°
• β: 108.557 ± 0.001°
• γ: 107.201 ± 0.001°
• Cell volume: 419.69 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No