Information card for entry 7209137

Structure parameters

• Formula: C9 H8 Br2 Hg N2
• Calculated formula: C9 H8 Br2 Hg N2
• SMILES: [Hg]1(Br)(Br)[n]2cccc3cccc([NH2]1)c23
• Title of publication: Influence of accompanying anions on supramolecular assembly and coordination geometry in HgII complexes with 8-aminoquinoline: experimental and theoretical studies
• Authors of publication: Mirzaei, M.; Eshtiagh-Hosseini, H.; Mohammadi Abadeh, M.; Chahkandi, M.; Frontera, A.; Hassanpoor, A.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1404
• a: 7.6554 ± 0.0004 Å
• b: 8.3794 ± 0.0004 Å
• c: 9.4395 ± 0.0004 Å
• α: 78.649 ± 0.001°
• β: 69.631 ± 0.001°
• γ: 73.884 ± 0.001°
• Cell volume: 541.97 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0258
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No