Information card for entry 2021734

Structure parameters

• Chemical name: [[<i>D</i>-βVal^3,7^]Ascidiacyclamide(2-)]aqua-μ-carbonato-dicopper(II) monohydrate
• Formula: C39 H58 Cu2 N8 O11 S2
• Calculated formula: C39 H58 Cu2 N8 O11 S2
• SMILES: [Cu]123(N4[C@@H]([C@H](CC)C)C5=[N]1[C@@H]([C@H](O5)C)C(=O)N[C@H](C(C)C)Cc1[n]5[Cu]67(N(C(=O)c5cs1)[C@@H]([C@H](CC)C)C1=[N]6[C@@H]([C@H](O1)C)C(=O)N[C@H](C(C)C)Cc1[n]2c(cs1)C4=O)OC(=O)[O]37)[OH2].O
• Title of publication: A bis-copper(II)‒[<small>D</small>-βVal^3,7^]ascidiacyclamide complex enveloping two square pyramids and sharing an apex atom from a carbonate anion
• Authors of publication: Asano, Akiko; Doi, Mitsinobu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1182 - 1187
• a: 12.6321 ± 0.0017 Å
• b: 13.9512 ± 0.0019 Å
• c: 14.792 ± 0.002 Å
• α: 90°
• β: 113.077 ± 0.002°
• γ: 90°
• Cell volume: 2398.2 ± 0.6 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.1145
• Weighted residual factors for significantly intense reflections: 0.2753
• Weighted residual factors for all reflections included in the refinement: 0.2832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes