Information card for entry 7033975

Structure parameters

• Formula: C12 H9 Hg I3 N2
• Calculated formula: C12 H9 Hg I3 N2
• SMILES: [n]1([Hg](I)I)ccc(cc1)/C=N/c1ccc(I)cc1
• Title of publication: The role of weak hydrogen and halogen bonding interactions in the assembly of a series of Hg(ii) coordination polymers.
• Authors of publication: Azhdari Tehrani, Alireza; Morsali, Ali; Kubicki, Maciej
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 5703 - 5712
• a: 4.2727 ± 0.0002 Å
• b: 24.0248 ± 0.0008 Å
• c: 15.4948 ± 0.0005 Å
• α: 90°
• β: 95.495 ± 0.003°
• γ: 90°
• Cell volume: 1583.24 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.356
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No