Information card for entry 7208528

Structure parameters

• Formula: C6 H7 Br Cl N
• Calculated formula: C6 H7 Br Cl N
• SMILES: [Br-].c1(ccc(cc1)Cl)[NH3+]
• Title of publication: Investigation of a new organic/inorganic hybrid crystal tri(p-chloro-anilium) pentabromocadmate(II) by in situ PXRD and FTIR methods: Thermal stability and the route to suppress its decomposition
• Authors of publication: Cao, Lili; Liu, Zhi; Wang, Tao; Dai, Hongxia; Zhang, Liangmin; Tao, Xutang; Cui, Deliang
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 5795
• a: 4.498 ± 0.0006 Å
• b: 6.1858 ± 0.0008 Å
• c: 14.4538 ± 0.0018 Å
• α: 90.9386 ± 0.0017°
• β: 94.9448 ± 0.0017°
• γ: 100.039 ± 0.0013°
• Cell volume: 394.33 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No