Information card for entry 2016471

Structure parameters

• Chemical name: 2-(indol-3-yl)-1,1,3,3-tetramethylthiouronium nitrate
• Formula: C13 H18 N4 O3 S
• Calculated formula: C13 H18 N4 O3 S
• SMILES: c1c(c2ccccc2[nH]1)SC(=[N+](C)C)N(C)C.N(=O)(=O)[O-]
• Title of publication: Multipole refinement of 2-(indol-3-yl)-1,1,3,3-tetramethylthiouronium nitrate
• Authors of publication: Lutz, Martin; Spek, Anthony L.; Geer, Erwin P. L. van der; Koten, Gerard van; Klein Gebbink, Robertus J. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o87 - o90
• a: 12.46443 ± 0.00001 Å
• b: 11.02991 ± 0.00007 Å
• c: 21.60929 ± 0.00004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2970.88 ± 0.02 ų
• Cell temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for all reflections included in the refinement: 0.0107
• Goodness-of-fit parameter for all reflections included in the refinement: 2.0292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes