Information card for entry 7206884

Structure parameters

• Formula: C8 H21 I N2
• Calculated formula: C8 H21 I N2
• Title of publication: Vibrations of a chelated proton in a protonated tertiary diamine.
• Authors of publication: Beran, Gregory J. O.; Chronister, Eric L.; Daemen, Luke L.; Moehlig, Aaron R.; Mueller, Leonard J.; Oomens, Jos; Rice, Andrew; Santiago-Dieppa, David R; Tham, Fook S.; Theel, Kelly; Yaghmaei, Sepideh; Morton, Thomas Hellman
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 45
• Pages of publication: 20380 - 20392
• a: 8.8848 ± 0.0006 Å
• b: 10.8203 ± 0.0007 Å
• c: 11.8758 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1141.69 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No