Information card for entry 4501923

Structure parameters

• Common name: 1,5-dicyanobenzene, 1,4-diethynylbenzene complex
• Formula: C18 H10 N2
• Calculated formula: C18 H10 N2
• SMILES: C(#N)c1ccc(C#N)cc1.c1cc(C#C)ccc1C#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: 7.2929 ± 0.0013 Å
• b: 7.4845 ± 0.0013 Å
• c: 8.1946 ± 0.0015 Å
• α: 114.232 ± 0.002°
• β: 92.292 ± 0.002°
• γ: 117.493 ± 0.002°
• Cell volume: 346.96 ± 0.11 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: 0.0967
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.2338
• Weighted residual factors for all reflections included in the refinement: 0.2592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No