Information card for entry 7100765

Structure parameters

• Formula: C110 H182 Ag6 Ca4 F42 N24 O73 S26
• Calculated formula: C110 H168 Ag6 Ca4 F42 N24 O73 S26
• SMILES: [Ag]12[S](CC[C@@H]3NC(=[O]2)[C@@H](NC2=[O][Ca]4567[O]=C3N[C@H](C3=[O][Ag]8[S](CC[C@H](N3)C(=[O]5)N[C@H](C3=[O][Ag]([S](CC[C@@H]2N3)C)[S](CC[C@@H]2NC(=[O]7)[C@@H](NC3=[O][Ca]579([O]=C([C@@H](NC(=[O]4)[C@@H](NC2=[O]7)C)CC[S]1C)N[C@H](C(=[O]6)N[C@H]3CC[S]8C)C)[O]=C1[C@H]2NC3=[O][Ca]4678[O]=C%10N[C@H](C%11=[O][Ag]%12([S](CC[C@H](N%11)C(=[O]7)N[C@H](C7N[C@H](C(=[O]4)N[C@H](C4N[C@H]%10CC[S]([Ag]([S](CC2)C)(OS(=O)(=O)C(F)(F)F)[O]=4)C)C)CC[S]([Ag]([S](CC[C@H](NC(=[O]6)[C@@H](NC(=[O]9)[C@@H](NC(=[O]8)[C@@H](N1)C)CC[S]%12C)C)C(=[O]5)N[C@H]3C)C)(OS(=O)(=O)C(F)(F)F)[O]=7)C)C)C)OS(=O)(=O)C(F)(F)F)C)C)C)C)C)C)C)C.[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
• Title of publication: Heterogeneous Assembly of Silver(I) and Calcium(II) Ions Accompanying a Dimer Formation of cyclo(L-Ala-L-Met)3
• Authors of publication: Mitsuhiko Shionoya; Tomoko Okada; Motoo Shiro; K. Tanaka
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 29.86 ± 0.02 Å
• b: 29.86 ± 0.02 Å
• c: 29.86 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26615 ± 32 ų
• Cell temperature: 93 K
• Number of distinct elements: 8
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No