Structure 2022445

2022391 << 2022445 >> 2022451
Original COD entry Download CIF Download DOT

Citation: Peloquin, Andrew J.; Ragusa, Arianna C.; McMillen, Colin D.; Pennington, William T. (2021). The reaction of thiourea and 1,3-dimethylthiourea towards organoiodines: oxidative bond formation and halogen bonding. Acta Crystallographica Section C, 77, pp. -.

Formula: C5 H8 I4 N2 S

Chemical name: 1,3-Dimethylthiourea--1,1,2,2-tetraiodoethene (1/1)

Cell parameters:

  • a = 22.3783(3) Å
  • b = 4.32943(5) Å
  • c = 14.67541(19) Å
  • α = 90°
  • β = 107.2430(14)°
  • γ = 90°

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 0, entity 1 of 2

Basis: (0;1;0)

Dimensionality: 1

Formula: C3 H8 N2 S (C3 H8 N2 S)

Multiplicity: 1

Coordination sequences:

  • 1, 2, 9, 11, 4, 4, 9, 11, 4, 4
  • 1, 4, 8, 7, 7, 6, 8, 7, 7, 6
  • 1, 5, 7, 6, 8, 7, 7, 6, 8, 7
  • 2, 6, 5, 4, 9, 11, 4, 4, 9, 11
  • 2, 8, 5, 6, 11, 7, 4, 6, 11, 7
  • 3, 6, 4, 4, 9, 11, 4, 4, 9, 11
  • 3, 8, 4, 6, 11, 7, 4, 6, 11, 7
  • 3, 8, 4, 7, 9, 8, 4, 7, 9, 8
  • 3, 9, 11, 4, 4, 9, 11, 4, 4, 9
  • 4, 5, 4, 4, 9, 11, 4, 4, 9, 11
  • 5, 8, 7, 7, 6, 8, 7, 7, 6, 8
  • 6, 7, 6, 8, 7, 7, 6, 8, 7, 7
  • 8, 5, 4, 9, 11, 4, 4, 9, 11, 4
span 1 {1 1 1}

CIF datablock 1, entity 2 of 2

Basis: (0;1;0)

Dimensionality: 1

Formula: C3 H8 N2 S (C3 H8 N2 S)

Multiplicity: 1

Coordination sequences:

  • 1, 2, 9, 11, 4, 4, 9, 11, 4, 4
  • 1, 4, 8, 7, 7, 6, 8, 7, 7, 6
  • 1, 5, 7, 6, 8, 7, 7, 6, 8, 7
  • 2, 6, 5, 4, 9, 11, 4, 4, 9, 11
  • 2, 8, 5, 6, 11, 7, 4, 6, 11, 7
  • 3, 6, 4, 4, 9, 11, 4, 4, 9, 11
  • 3, 8, 4, 6, 11, 7, 4, 6, 11, 7
  • 3, 8, 4, 7, 9, 8, 4, 7, 9, 8
  • 3, 9, 11, 4, 4, 9, 11, 4, 4, 9
  • 4, 5, 4, 4, 9, 11, 4, 4, 9, 11
  • 5, 8, 7, 7, 6, 8, 7, 7, 6, 8
  • 6, 7, 6, 8, 7, 7, 6, 8, 7, 7
  • 8, 5, 4, 9, 11, 4, 4, 9, 11, 4
span 1 {1 1 1}