Information card for entry 7100635

Structure parameters

• Formula: C42 H39 B N6 O S2 Zn
• Calculated formula: C42 H39 B N6 O S2 Zn
• SMILES: [BH]12[n]3c(C)cc(c4ccccc4)[n]3[Zn]3([n]4c(cc(C)[n]14)c1ccccc1)([n]1c(cc(C)[n]21)c1ccccc1)OC1C(C=CSC=1C)=[S]3.c1ccccc1
• Title of publication: A novel heterocyclic atom exchange reaction with Lawessons reagent: one-pot synthesis of dithiomaltol
• Authors of publication: P.J.Farmer; D.Brayton; S.M.Cohen; F.E.Jacobsen
• Journal of publication: Chemical Communications
• Year of publication: 2006
• a: 21.3832 ± 0.0018 Å
• b: 14.9241 ± 0.0013 Å
• c: 24.177 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7715.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No