Information card for entry 4503720

Structure parameters

• Formula: C22 H18 Hg N12 S4
• Calculated formula: C22 H18 Hg N12 S4
• SMILES: [Hg](SC#N)(SC#N)(SC#N)SC#N.c1(ccccc1)N=Nc1[nH]cc[nH+]1.c1ccc(cc1)N=Nc1[nH]cc[nH+]1
• Title of publication: Molecular to Supramolecular Structure: Influence of Coordination Environment in Azo-dye Complexes
• Authors of publication: Pramanik, Avijit; Das, Gopal
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 3107
• a: 20.4427 ± 0.0004 Å
• b: 7.6319 ± 0.0002 Å
• c: 19.6921 ± 0.0004 Å
• α: 90°
• β: 103.983 ± 0.001°
• γ: 90°
• Cell volume: 2981.26 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0719
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No