Information card for entry 1545570

Structure parameters

• Formula: C26 H46 N5 O9 Yb
• Calculated formula: C26 H46 N5 O9 Yb
• SMILES: [Yb]1234567OC(=O)C[N]84CC[N]3(CC[N]6(CC[N]5(CC8)CC(=O)O1)CC(=O)O2)Cc1[n]7cc(cc1)C(C)(C)C.OC.OC.O
• Title of publication: PARASHIFT Probes: Solution NMR and X-ray Structural Studies of Macrocyclic Ytterbium and Yttrium Complexes
• Authors of publication: Mason, Kevin; Rogers, Nicola J.; Suturina, Elizaveta A.; Kuprov, Ilya; Aguilar, Juan A.; Batsanov, Andrei S.; Yufit, Dmitry S.; Parker, David
• Journal of publication: Inorganic Chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 4028 - 4038
• a: 13.4135 ± 0.0007 Å
• b: 16.7937 ± 0.0009 Å
• c: 14.9527 ± 0.0008 Å
• α: 90°
• β: 119.464 ± 0.002°
• γ: 90°
• Cell volume: 2932.6 ± 0.3 ų
• Cell temperature: 120 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No