Information card for entry 2237522

Structure parameters

• Chemical name: 4,4'-Diisocyano-3,3'-dimethylbiphenyl
• Formula: C16 H12 N2
• Calculated formula: C16 H12 N2
• SMILES: [C]#[N]c1c(cc(cc1)c1cc(c(cc1)[N]#[C])C)C
• Title of publication: Powder X-ray investigation of 4,4'-diisocyano-3,3'-dimethylbiphenyl
• Authors of publication: Rukiah, Mwaffak; Al-Ktaifani, Mahmoud
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o412 - o413
• a: 11.9045 ± 0.0004 Å
• b: 14.6235 ± 0.0004 Å
• c: 7.61672 ± 0.00015 Å
• α: 90°
• β: 105.483 ± 0.002°
• γ: 90°
• Cell volume: 1277.84 ± 0.06 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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
• Goodness-of-fit parameter for all reflections: 1.32
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No