Information card for entry 1559468

Structure parameters

• Chemical name: [3-(1,4,7,10-tetraazacyclododecam-1-yl)propan-1-amine]zinc(II)
• Formula: C11 H27 Cl2 N5 O8 Zn
• Calculated formula: C11 H27 Cl2 N5 O8 Zn
• SMILES: [Zn]1234[NH2]CCC[N]53CC[NH]4CC[NH]2CC[NH]1CC5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Crystal Structure of [3-(1,4,7,10-Tetraazacyclododecan-1-yl)propan-1-amine]zinc(II) Bis(perchlorate), [Zn^IIL](ClO₄)₂
• Authors of publication: ICHIMARU, Yoshimi; IMAI, Masanori; FUJIOKA, Haruto; HIEDA, Yuhzo; KOIKE, Tohru; KUROSAKI, Hiromasa; KATO, Koichi
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2020
• Journal volume: 36
• Journal issue: 0
• Pages of publication: 43 - 44
• a: 9.0997 ± 0.0001 Å
• b: 14.0995 ± 0.0002 Å
• c: 14.9908 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1923.34 ± 0.04 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No