Information card for entry 4501921

Structure parameters

• Common name: 1,2-bis(4'-pyridyl)ethyne, 1,4-diethynylbenzene complex
• Formula: C22 H14 N2
• Calculated formula: C22 H14 N2
• SMILES: c1cc(ccn1)C#Cc1ccncc1.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: 6.342 ± 0.003 Å
• b: 7.27 ± 0.003 Å
• c: 9.864 ± 0.004 Å
• α: 105.467 ± 0.005°
• β: 100.354 ± 0.005°
• γ: 91.668 ± 0.005°
• Cell volume: 429.8 ± 0.3 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: 0.075
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No