Information card for entry 7100651

Structure parameters

• Formula: C96 H132 B40 Cu Ir4 N8 O2 S8
• Calculated formula: C96 H132 B40 Cu Ir4 N8 O2 S8
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[C]%14379[C]34%11([BH]471[BH]125[BH]268[BH]5%10%12[BH]%1334[BH]7125)S[Ir]1234([n]5ccc(cc5)C5=c6n7c(=C(c8[n]9[Cu]%107[n]7c5ccc7=C(c5cc[n](cc5)[Ir]57%11%12%13(S[C]%15%16%17%18[C]%19%20%21(S5)[BH]5%22%15[BH]%15%23%16[BH]%16%24%17[BH]%17%18%19[BH]%18%19%24[BH]%24%23%16[BH]%16%22%15[BH]%15%205[BH]%21%17%18[BH]%19%24%16%15)[c]5([c]%13([c]%12([c]%11([c]75C)C)C)C)C)c5n%10c(cc5)C(=c9cc8)c5cc[n](cc5)[Ir]5789%10(S[C]%11%12%13%15[BH]%16%17%18[BH]%19%20%11[BH]%11%21%12[BH]%12%22%13[C]%13%15%18([BH]%15%18%16[BH]%16%17%19[BH]%17%20%11[BH]%11%21%12[BH]%22%13%15[BH]%18%16%17%11)S5)[c]5([c]%10([c]9([c]8([c]75C)C)C)C)C)c5cc[n](cc5)[Ir]5789%10(S[C]%11%12%13%15[C]%16%17%18(S5)[BH]5%19%11[BH]%11%20%12[BH]%12%21%13[BH]%13%15%16[BH]%15%16%21[BH]%21%20%12[BH]%12%19%11[BH]%11%175[BH]%18%13%15[BH]%16%21%12%11)[c]5([c]%10([c]9([c]8([c]75C)C)C)C)C)cc6)(S%14)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.O1CCCC1.O1CCCC1
• Title of publication: Pophyrin-carborane organometallic assemblies based on 1, 2-dicarba-closo-dodecaborane (12) ligands
• Authors of publication: Guo-Xin Jin; Chun-Xia Ren; Jian-Qiang Wang; Lin-Hong Weng
• Journal of publication: Chemical Communications
• Year of publication: 2006
• a: 13.822 ± 0.005 Å
• b: 27.187 ± 0.009 Å
• c: 20.635 ± 0.007 Å
• α: 90°
• β: 105.145 ± 0.005°
• γ: 90°
• Cell volume: 7485 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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