Information card for entry 4516419

Structure parameters

• Formula: C19 H31 Br2 Hg N3 O2
• Calculated formula: C19 H31 Br2 Hg N3 O2
• SMILES: c1cc(c(c[n]1[Hg](Br)Br)C(=O)N(C(C)C)C(C)C)C(=O)N(C(C)C)C(C)C
• Title of publication: First Report on Crystal Engineering of Hg(II) Halides with Fully Substituted 3,4-Pyridinedicarboxamides: Generation of Two-Dimensional Coordination Polymers and Linear Zig-Zag Chains of Mercury Metal Ions
• Authors of publication: Rana, Love Karan; Sharma, Sanyog; Hundal, Geeta
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 92
• a: 15.681 ± 0.004 Å
• b: 10.788 ± 0.003 Å
• c: 14.561 ± 0.004 Å
• α: 90°
• β: 99.877 ± 0.007°
• γ: 90°
• Cell volume: 2426.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No