Information card for entry 2222893

Structure parameters

• Chemical name: Bis[1,4-bis(4-pyridylmethyl)piperazin-1-ium] bis(perchlorate) fumaric acid solvate
• Formula: C36 H46 Cl2 N8 O12
• Calculated formula: C36 H46 Cl2 N8 O12
• SMILES: c1cc(ccn1)CN1CC[NH+](CC1)Cc1ccncc1.OC(=O)/C=C/C(=O)O.[O-]Cl(=O)(=O)=O.c1cc(ccn1)CN1CC[NH+](CC1)Cc1ccncc1.[O-]Cl(=O)(=O)=O
• Title of publication: 1,4-Bis(4-pyridylmethyl)piperazin-1-ium perchlorate fumaric acid hemisolvate
• Authors of publication: Farnum, Gregory A.; LaDuca, Robert L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1817
• a: 7.7287 ± 0.0009 Å
• b: 9.6415 ± 0.0011 Å
• c: 14.344 ± 0.0017 Å
• α: 88.691 ± 0.002°
• β: 83.785 ± 0.002°
• γ: 66.749 ± 0.002°
• Cell volume: 976 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes