Information card for entry 2015353

Structure parameters

• Chemical name: 2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium) tetraphenylborate chloride
• Formula: C37 H52 B Cl N6
• Calculated formula: C37 H52 B Cl N6
• SMILES: [NH+](CCC[NH+]=C(N(C)C)N(C)C)=C(N(C)C)N(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• Title of publication: The diprotonated 2,2-(propane-1,3-diyl)bis(1,1,3,3-tetramethylguanidinium) cation: packing and conformational changes
• Authors of publication: Flörke, Ulrich; Herres-Pawlis, Sonja; Heuwing, Andreas; Neuba, Adam; Seewald, Oliver; Henkel, Gerald
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m234 - m237
• a: 17.577 ± 0.0008 Å
• b: 9.3797 ± 0.0004 Å
• c: 22.4953 ± 0.001 Å
• α: 90°
• β: 107.034 ± 0.001°
• γ: 90°
• Cell volume: 3546 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1231
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No