Information card for entry 7052458

Structure parameters

• Formula: C15 H31 Cl4 N4 O2
• Calculated formula: C15 H31 Cl4 N4 O2
• SMILES: [Cl-].[Cl-].[Cl-].[NH2+]1Cc2cc3C[NH2+]CC[NH+](CC1)CC[NH2+]Cc(c2)c3.[Cl-].O.O
• Title of publication: Hydrogen bonds between ammonium ions and aromatic rings exist and have key consequences on solid-state and solution phase properties
• Authors of publication: Ilioudis, Christos A.; Bearpark, Michael J.; Steed, Jonathan W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 64
• a: 9.4427 ± 0.0019 Å
• b: 9.947 ± 0.002 Å
• c: 12.252 ± 0.003 Å
• α: 84.27 ± 0.03°
• β: 73.42 ± 0.03°
• γ: 74.08 ± 0.03°
• Cell volume: 1060.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No