Information card for entry 1561477

Structure parameters

• Chemical name: [1,1,1,1,5,5,5,5-octaaza-1,5(1,4)-dicyclododecana-3,7(1,3)-dibenzenacyclooctaphane]zinc(II)
• Formula: C32 H60 N12 O16 Zn2
• Calculated formula: C32 H60 N12 O16 Zn2
• SMILES: C1C[NH]2CC[NH]3[Zn]42([N]21CC[N]4(CC3)Cc1cccc(C[N]34CC[NH]5CC[NH]6CC[N](Cc7cccc(c7)C2)(CC3)[Zn]456ON(=O)=O)c1)ON(=O)=O.O=N(=O)[O-].O=N(=O)[O-].O.O.O.O
• Title of publication: Crystal Structure of [1¹,1⁴,1⁷,1¹⁰,5¹,5⁴,5⁷,5¹⁰-Octaaza-1,5(1,4)-dicyclododecana-3,7(1,3)-dibenzenacyclooctaphane]zinc(II) tetrakis(nitrate), [<i>m,m</i>-bis(Zn^II-cyclen)](NO₃)₄
• Authors of publication: ICHIMARU, Yoshimi; JIN, Wanchun; YAMAGUCHI, Yoshihiro; SUGIURA, Kirara; IMAI, Masanori; KUROSAKI, Hiromasa; FUJIOKA, Haruto; KOIKE, Tohru; HIEDA, Yuhzo; KATO, Koichi
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2021
• Journal volume: 37
• Journal issue: 0
• Pages of publication: 15 - 16
• a: 8.9788 ± 0.0001 Å
• b: 8.9788 ± 0.0001 Å
• c: 44.4258 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3101.72 ± 0.06 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No