Information card for entry 7114792

Structure parameters

• Formula: C15 H9 N
• Calculated formula: C15 H9 N
• SMILES: c1cc(C#Cc2ccc(C#C)cc2)ccn1
• Title of publication: Crystal engineering using very short and linear C(sp)‒H⋯N hydrogen bonds: formation of head-to-tail straight tapes and their assembly into nonlinear optical polar crystals
• Authors of publication: Ohkita, Masakazu; Suzuki, Takanori; Tsuji, Takashi; Nakatani, Keitaro
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 16
• Pages of publication: 1454
• a: 17.491 ± 0.001 Å
• b: 7.748 ± 0.001 Å
• c: 15.588 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2112.5 ± 0.3 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 2.319
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No