Information card for entry 2013251

Structure parameters

• Chemical name: 1,4,7-Tris(2-cyanoethyl)-4,7-triaza-1-azoniacyclononane perchlorate
• Formula: C15 H25 Cl N6 O4
• Calculated formula: C15 H25 Cl N6 O4
• SMILES: C1CN(CC[NH+](CCN1CCC#N)CCC#N)CCC#N.Cl(=O)(=O)(=O)[O-]
• Title of publication: 1,4,7-Tris(2-cyanoethyl)-4,7-triaza-1-azoniacyclononane perchlorate
• Authors of publication: Qi, Wen-Bin; Li, Yi-Zhi; Ni, Jun; Wang, Zhi-Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o343 - o345
• a: 12.973 ± 0.007 Å
• b: 9.708 ± 0.006 Å
• c: 46.04 ± 0.03 Å
• α: 90°
• β: 92.544 ± 0.012°
• γ: 90°
• Cell volume: 5793 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0888
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes