Information card for entry 3500033

Structure parameters

• Common name: Benzene, 1,4-diisocyanato-
• Chemical name: 1,4-Diisocyanatobenzene
• Formula: C8 H4 N2 O2
• Calculated formula: C8 H4 N2 O2
• Title of publication: 1,4-Diisocyanatobenzene
• Authors of publication: Thierry Maris
• Journal of publication: Personal communication to COD
• Year of publication: 2019
• a: 3.6601 ± 0.0002 Å
• b: 6.0299 ± 0.0003 Å
• c: 8.3765 ± 0.0004 Å
• α: 103.24 ± 0.003°
• β: 102.529 ± 0.003°
• γ: 95.29 ± 0.003°
• Cell volume: 173.701 ± 0.016 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes