Information card for entry 4027199

Structure parameters

• Formula: C28 H15 N
• Calculated formula: C28 H15 N
• SMILES: [nH]1c2c3cc(cc2)c2ccccc2C#CC#Cc2ccccc2c2ccc1c3c2
• Title of publication: Strained and Unstrained Macrocycles Composed of Carbazole and Butadiyne Units: Electronic State and Optical Properties
• Authors of publication: Tomohito Ide; Sho Sakamoto; Daisuke Takeuchi; Kohtaro Osakada; Shigeru Machida
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4837 - 4841
• a: 7.149 ± 0.005 Å
• b: 9.428 ± 0.006 Å
• c: 14.029 ± 0.01 Å
• α: 78.84 ± 0.03°
• β: 78.62 ± 0.03°
• γ: 80.2 ± 0.03°
• Cell volume: 900.8 ± 1.1 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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 significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.825
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No