Information card for entry 4100979

Structure parameters

• Formula: C44 H40 Br2 N2 O4
• Calculated formula: C44 H40 Br2 N2 O4
• SMILES: BrCCC[C@@]12[C@]3(c4c(cccc4)N[C@H]3/C1=C\c1ccccc1)CC(=O)O2.BrCCC[C@]12[C@@]3(c4c(cccc4)N[C@@H]3/C1=C\c1ccccc1)CC(=O)O2
• Authors of publication: Peddy Vishweshwar; Jennifer A. McMahon; Mark Oliveira; Matthew L. Peterson; Michael J. Zaworotko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 19.3272 ± 0.0007 Å
• b: 11.686 ± 0.0005 Å
• c: 16.089 ± 0.0006 Å
• α: 90°
• β: 92.63 ± 0.001°
• γ: 90°
• Cell volume: 3630 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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