Information card for entry 4114086

Structure parameters

• Formula: C3 H9 Br2 N
• Calculated formula: C3 H9 Br2 N
• SMILES: BrCC[NH2+]C.[Br-]
• Title of publication: Radical Cage Effects in the Photochemical Degradation of Polymers: Effect of Radical Size and Mass on the Cage Recombination Efficiency of Radical Cage Pairs Generated Photochemically from the (CpCH2CH2N(CH3)C(O)(CH2)nCH3)2Mo2(CO)6 (n= 3, 8, 18) Complexes
• Authors of publication: Erick Schutte; T. J. R. Weakley; David R. Tyler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10319 - 10326
• a: 5.2071 ± 0.0004 Å
• b: 9.5194 ± 0.0012 Å
• c: 14.4674 ± 0.0013 Å
• α: 90°
• β: 99.666 ± 0.008°
• γ: 90°
• Cell volume: 706.95 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections: 2.01
• Goodness-of-fit parameter for all reflections included in the refinement: 2.37
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No