Information card for entry 4101041

Structure parameters

• Formula: C45 H80 B Cu Mo N9 O3 S
• Calculated formula: C45 H80 B Cu Mo N9 O3 S
• SMILES: C1C[N]2(CC[N]3(CC[N]1(C)[Cu]23S[Mo]12([n]3c(cc[n]3[BH]([n]3ccc(C(C)C)[n]13)[n]1ccc(C(C)C)[n]21)C(C)C)(=O)Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C)C)C.C(C)OCC
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• a: 11.2709 ± 0.0007 Å
• b: 13.6042 ± 0.0008 Å
• c: 34.653 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5313.4 ± 0.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No