Information card for entry 4300690

Structure parameters

• Common name: boracalix[3]arene_1b
• Formula: C60 H48 B3 I6 N3 O6
• Calculated formula: C60 H48 B3 I6 N3 O6
• SMILES: [B@@]12([N](=Cc3c(c(I)cc(c3)I)O1)c1cc(ccc1)[B@]1([N](=Cc3c(c(cc(c3)I)I)O1)c1cc([B@]3([N](=Cc4c(c(cc(c4)I)I)O3)c3cc2ccc3)OC)ccc1)OC)OC.c1ccccc1.c1ccccc1.c1ccccc1
• Authors of publication: Victor Barba
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• a: 15.4284 ± 0.0011 Å
• b: 15.4284 ± 0.0011 Å
• c: 15.8947 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3276.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No