Information card for entry 7100650

Structure parameters

• Formula: C96 H132 B40 Ir4 N8 O2 S8 Zn
• Calculated formula: C96 H132 B40 Ir4 N8 O2 S8 Zn
• 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=c6n7[Zn]89([n]%10c5ccc%10=C(c5n8c(C(=c8[n]9c(cc8)C(=c7cc6)c6cc[n](cc6)[Ir]6789%10(S[C]%11%12%13%15[C]%16%17%18(S6)[BH]6%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%176[BH]%18%13%15[BH]%16%21%12%11)[c]6([c]7([c]8([c]9([c]%106C)C)C)C)C)c6cc[n](cc6)[Ir]6789%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)S6)[c]6([c]7([c]8([c]9([c]%106C)C)C)C)C)cc5)c5cc[n](cc5)[Ir]56789(S[C]%10%11%12%13[C]%15%16%17(S5)[BH]5%18%10[BH]%10%19%11[BH]%11%20%12[BH]%12%13%15[BH]%13%15%20[BH]%20%19%11[BH]%11%18%10[BH]%10%165[BH]%17%12%13[BH]%15%20%11%10)[c]5([c]6([c]7([c]8([c]95C)C)C)C)C)([O]5CCCC5)[O]5CCCC5)(S%14)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• 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: 13.785 ± 0.006 Å
• b: 27.191 ± 0.013 Å
• c: 20.552 ± 0.01 Å
• α: 90°
• β: 104.947 ± 0.007°
• γ: 90°
• Cell volume: 7443 ± 6 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