Structure 4516238

4516237 << 4516238 >> 4516279
Original COD entry Download CIF Download DOT

Citation: Dos Santos, Paloma Lays; Chen, Dongyang; Rajamalli, Pachaiyappan; Matulaitis, Tomas; Cordes, David B.; Slawin, Alexandra M. Z.; Jacquemin, Denis; Zysman-Colman, Eli; Samuel, Ifor D. W. (2019). The use of Pyrimidine and Pyrazine Bridges as a Design Strategy to Improve the Performance of Thermally Activated Delayed Fluorescence Organic Light Emitting Diodes.. ACS applied materials & interfaces, , pp. -.

Formula: C54 H57 Cl N6 O2 S

Cell parameters:

  • a = 10.6650(3) Å
  • b = 36.1744(11) Å
  • c = 12.0287(4) Å
  • α = 90.0000°
  • β = 90.0000°
  • γ = 90.0000°

List type: interleaving

List: 1D

Combined 3D structure and graph

span 1 {1 1 1}
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JSmol combined CIF view

Linear Graph Knot

Molecules

CIF datablock 4, entity 5 of 4

Basis: (1;0;0)

Dimensionality: 1

Formula: C12 H10 Cl2 (C6 H5 Cl)

Multiplicity: 1

Coordination sequences:

  • 1, 2, 4, 4, 4, 4, 8, 7, 5, 4
  • 1, 2, 4, 5, 4, 5, 5, 7, 6, 6
  • 1, 2, 5, 4, 3, 6, 6, 6, 5, 7
  • 1, 2, 5, 6, 5, 8, 7, 5, 4, 8
  • 2, 3, 6, 7, 7, 4, 6, 7, 7, 4
  • 3, 4, 4, 4, 4, 8, 7, 5, 4, 8
  • 3, 4, 5, 4, 5, 5, 7, 6, 6, 5
  • 3, 4, 8, 7, 5, 4, 8, 7, 5, 4
  • 3, 5, 4, 3, 6, 6, 6, 5, 7, 6
  • 3, 5, 6, 5, 8, 7, 5, 4, 8, 7
  • 3, 6, 6, 6, 5, 7, 6, 6, 5, 7
  • 4, 5, 5, 7, 6, 6, 5, 7, 6, 6
span 1 {1 1 1}

CIF datablock 5, entity 6 of 4

Basis: (1;0;0)

Dimensionality: 1

Formula: C12 H10 Cl2 (C6 H5 Cl)

Multiplicity: 1

span 1 {1 1 1}

CIF datablock 6, entity 7 of 4

Basis: (1;0;0)

Dimensionality: 1

Formula: C12 H10 Cl2 (C6 H5 Cl)

Multiplicity: 1

span 1 {1 1 1}

CIF datablock 7, entity 8 of 4

Basis: (1;0;0)

Dimensionality: 1

Formula: C12 H10 Cl2 (C6 H5 Cl)

Multiplicity: 1

Coordination sequences:

  • 1, 2, 4, 3, 3, 2, 4, 8, 6, 4
  • 1, 2, 4, 4, 2, 3, 5, 5, 6, 4
  • 1, 2, 4, 5, 3, 4, 8, 6, 4, 2
  • 2, 3, 6, 7, 5, 3, 3, 6, 7, 5
  • 3, 4, 3, 3, 2, 4, 8, 6, 4, 2
  • 3, 4, 4, 2, 3, 5, 5, 6, 4, 4
  • 3, 4, 5, 3, 4, 8, 6, 4, 2, 4
  • 3, 5, 4, 4, 5, 5, 6, 4, 4, 5
span 1 {1 1 1}