Structure 1571057

1571002 << 1571057 >> 1571091
Original COD entry Download CIF Download DOT

Citation: An, Dongyue; Zhang, Rong; Zhu, Jiangyu; Wang, Teng; Zhao, Yan; Lu, Xuefeng; Liu, Yunqi (2024). From π-conjugated macrocycles to heterocycloarenes based on benzo[2,1-b:3,4-b']dithiophene (BDTh): size- and geometry-dependent host-guest properties.. Chemical science, 15, pp. 4590-4601.

Formula: C273.75 H136 O12 S6.5

Chemical name: MS6T@C60

Cell parameters:

  • a = 19.7811(6) Å
  • b = 21.1752(6) Å
  • c = 22.0693(6) Å
  • α = 78.0030(10)°
  • β = 84.786(2)°
  • γ = 86.057(2)°

List type: interleaving

List: 1-2D

Combined 3D structure and graph

span 1 {1 1 1}
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JSmol combined CIF view

Linear Graph Knot

Molecules

CIF datablock 0, entity 1 of 2

Basis: (1;0;0 0;0;1)

Dimensionality: 2

Formula: C156 H215 O12 S6 (C156 H215 O12 S6)

Multiplicity: 1

span 1 {1 1 1}

CIF datablock 1, entity 2 of 2

Basis: (1;0;0)

Dimensionality: 1

Formula: C143 H191 O12 S6 (C143 H191 O12 S6)

Multiplicity: 1

span 1 {1 1 1}