Information card for entry 4508941

Structure parameters

• Common name: Tetramethylbutylenediammonium Dithiocyanate
• Formula: C10 H22 N4 S2
• Calculated formula: C10 H22 N4 S2
• SMILES: C(#N)[S-].C([NH+](C)C)CCC[NH+](C)C.C(#N)[S-]
• Title of publication: Understanding the Role Structural Changes Play in the Formation of Strong and Weak Hydrogen Bonds in Tetramethylalkyldiammonium Dithiocyanate Salts
• Authors of publication: Wolstenholme, David J.; Weigand, Jan J.; Cameron, Elinor M.; Cameron, T. Stanley
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 282
• a: 8.7211 ± 0.0008 Å
• b: 7.2486 ± 0.0008 Å
• c: 12.1118 ± 0.0017 Å
• α: 90°
• β: 105.612 ± 0.005°
• γ: 90°
• Cell volume: 737.41 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.116
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections included in the refinement: 0.021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No