Information card for entry 4021115

Structure parameters

• Formula: C22 H12 N2
• Calculated formula: C22 H12 N2
• SMILES: n1c(ncc(c1)C#Cc1ccc(cc1)C#C)C#Cc1ccccc1
• Title of publication: A New Series of Pyrimidine-Containing Linear Molecules: Their Elegant Crystal Structures and Intriguing Photophysical Properties
• Authors of publication: Ken-Tsung Wong; Fu-Chuan Fang; Yi-Ming Cheng; Pi-Tai Chou; Gene-Hsiang Lee; Yu Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 8038 - 8044
• a: 5.9231 ± 0.0002 Å
• b: 31.2133 ± 0.0013 Å
• c: 8.74 ± 0.0004 Å
• α: 90°
• β: 96.274 ± 0.001°
• γ: 90°
• Cell volume: 1606.17 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No