Information card for entry 2105085

Structure parameters

• Common name: TDIC
• Chemical name: toluene-2,4-diisocyanate
• Formula: C18 H12 N4 O4
• Calculated formula: C18 H12 N4 O4
• SMILES: O=C=Nc1cc(ccc1C)N1C(=O)N(c2ccc(c(c2)N=C=O)C)C1=O
• Title of publication: Form, function and functionality of two dimeric toluene-2,4-diisocyanate polymorphs
• Authors of publication: Vella-Zarb, Liana; Dinnebier, Robert E.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: 204 - 208
• a: 4.53125 ± 0.00008 Å
• b: 5.99235 ± 0.00008 Å
• c: 14.7567 ± 0.0003 Å
• α: 88.2562 ± 0.0012°
• β: 81.6029 ± 0.0015°
• γ: 81.2337 ± 0.0013°
• Cell volume: 391.747 ± 0.012 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes