Information card for entry 4117078

Structure parameters

• Chemical name: N,N'-bis(m-bromophenyl)formamidine
• Formula: C13 H10 Br2 N2
• Calculated formula: C13 H10 Br2 N2
• SMILES: Brc1cccc(NC=Nc2cccc(Br)c2)c1
• Title of publication: Combined X-ray Diffraction and15N CPMAS NMR Study of Molecular Structure and Proton Order/Disorder Phenomena in Cyclic N,N'-Bisarylformamidine Dimers
• Authors of publication: Romana Anulewicz; Iwona Wawer; Tadeusz Marek Krygowski; Ferdinand Männle; Hans-Heinrich Limbach
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 12223 - 12230
• a: 7.459 ± 0.001 Å
• b: 14.509 ± 0.003 Å
• c: 23.751 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2570.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0819
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections: 0.2669
• Weighted residual factors for significantly intense reflections: 0.2377
• Goodness-of-fit parameter for all reflections: 1.109
• Goodness-of-fit parameter for significantly intense reflections: 1.153
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No