Information card for entry 7211840

Structure parameters

• Formula: C12 H8 I N O2
• Calculated formula: C12 H8 I N O2
• SMILES: Ic1ccc(cc1)c1ccc(cc1)N(=O)=O
• Title of publication: Polymorphism, polar morphology and absolute structure determination of 4-iodo-4′-nitrobiphenyl (INBP)
• Authors of publication: Labat, Gaël; Behrnd, Norwid-Rasmus; Couderc, Gaëtan; Bonin, Michel; Tsuwi, Julius; Batagiannis, Athanasios; Berger, Ricarda; Bertoni, Mariana; Prodi-Schwab, Anna; Hulliger, Jürg
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1252
• a: 18.892 ± 0.006 Å
• b: 8.215 ± 0.003 Å
• c: 14.4 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2234.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No