Information card for entry 7202448

Structure parameters

• Common name: piperazinium dichloride monohydrate
• Chemical name: piperazinium dichloride monohydrate
• Formula: C4 H14 Cl2 N2 O
• Calculated formula: C4 H14 Cl2 N2 O
• SMILES: C1C[NH2+]CC[NH2+]1.O.[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: 10.1916 ± 0.0003 Å
• b: 6.3108 ± 0.0002 Å
• c: 13.4929 ± 0.0004 Å
• α: 90°
• β: 107.553 ± 0.003°
• γ: 90°
• Cell volume: 827.42 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No