Information card for entry 1563933

Structure parameters

• Formula: C9 H7 I N2
• Calculated formula: C9 H7 I N2
• SMILES: Ic1ccc(n2ccnc2)cc1
• Title of publication: Spontaneous resolution of non-centrosymmetric coordination polymers of zinc(II) with achiral imidazole-biphenyl-carboxylate ligands
• Authors of publication: Bejan, Dana; Bahrin, Lucian Gabriel; Shova, Sergiu; Sardaru, Monica; Clima, Lilia; Nicolescu, Alina; Marangoci, Narcisa; Lozan, Vasile; Janiak, Christoph
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2018
• Journal volume: 482
• Pages of publication: 275 - 283
• a: 10.1493 ± 0.0007 Å
• b: 8.2568 ± 0.0007 Å
• c: 21.3201 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1786.6 ± 0.2 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No