Information card for entry 2212447

Structure parameters

• Chemical name: Tetrakis[(1-phenyltetrazol-5-yl)sulfanylmethyl]methane
• Formula: C33 H28 N16 S4
• Calculated formula: C33 H28 N16 S4
• SMILES: c1ccc(cc1)n1nnnc1SCC(CSc1nnnn1c1ccccc1)(CSc1nnnn1c1ccccc1)CSc1nnnn1c1ccccc1
• Title of publication: Tetrakis[(1-phenyltetrazol-5-yl)sulfanylmethyl]methane
• Authors of publication: Lyakhov, Alexander S.; Zatsepina, Marina V.; Artamonova, Tatiana V.; Gaponik, Pavel N.; Koldobskii, Grigorii I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1145 - o1147
• a: 16.213 ± 0.004 Å
• b: 7.1194 ± 0.0014 Å
• c: 17.748 ± 0.004 Å
• α: 90°
• β: 118.418 ± 0.017°
• γ: 90°
• Cell volume: 1801.7 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes