Information card for entry 2235129

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethyl- <i>N</i>'',<i>N</i>''-dipropylguanidinium chloride‒ (2<i>Z</i>)-2,3-diaminobut-2-enedinitrile (1/1)
• Formula: C15 H30 Cl N7
• Calculated formula: C15 H30 Cl N7
• SMILES: [Cl-].C(=[N+](C)C)(N(C)C)N(CCC)CCC.C(=C(\N)C#N)(\N)C#N
• Title of publication: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethyl-<i>N</i>'',<i>N</i>''-dipropylguanidinium chloride‒(2<i>Z</i>)-2,3-diaminobut-2-enedinitrile (1/1)
• Authors of publication: Tiritiris, Ioannis; Kantlehner, Willi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1944
• a: 8.5646 ± 0.0003 Å
• b: 24.6447 ± 0.0009 Å
• c: 9.5363 ± 0.0004 Å
• α: 90°
• β: 101.341 ± 0.002°
• γ: 90°
• Cell volume: 1973.54 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes