Information card for entry 7249271

Structure parameters

• Common name: 2PyMIGHBr
• Formula: C7 H10 Br N5
• Calculated formula: C7 H10 Br N5
• Title of publication: Photoisomerization mechanism of iminoguanidinium receptors from spectroscopic methods and quantum chemical calculations.
• Authors of publication: Dang, Duy-Khoi; Einkauf, Jeffrey D.; Ma, Xinyou; Custelcean, Radu; Ma, Ying-Zhong; Zimmerman, Paul M.; Bryantsev, Vyacheslav S.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 36
• Pages of publication: 24008 - 24020
• a: 11.057 Å
• b: 10.978 Å
• c: 7.917 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 960.995 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0193
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No