Information card for entry 7202447

Structure parameters

• Common name: dipiperazinium tetrachloride monohydrate
• Chemical name: dipiperazinium tetrachloride monohydrate
• Formula: C4 H13 Cl2 N2 O0.5
• Calculated formula: C4 H13 Cl2 N2 O0.5
• SMILES: O.C1C[NH2+]CC[NH2+]1.[Cl-].[Cl-]
• Title of publication: Remarkable structural similarities between organic co-crystals and a metal‒organic coordination network—insights into hydrogen bonded aliphatic ammonium chlorides
• Authors of publication: Baisch, Ulrich; Rubini, Katia; Braga, Dario
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 1939
• a: 11.6011 ± 0.0011 Å
• b: 9.653 ± 0.0008 Å
• c: 13.9669 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1564.1 ± 0.2 ų
• Cell temperature: 200 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No