Structure 7242979

7242961 << 7242979 >> 7242987
Original COD entry Download CIF Download DOT

Citation: Vaganova, Tamara A.; Gatilov, Yurij V.; Malykhin, Sergey E.; Pishchur, Denis P.; Sukhov, Maxim; Zakharov, Boris A.; Boldyreva, Elena V.; Malykhin, Evgenij V. (2021). Co-crystals of polyhalogenated diaminobenzonitriles with 18-crown-6: effect of fluorine on the stoichiometry and supramolecular structure. CrystEngComm, 23, pp. 4767-4781.

Formula: C7 H4 F3 N3 O0.5

Chemical name: 2,4-diamino-3,5,6-trifluorobenzonitrile hydrate

Cell parameters:

  • a = 13.9801(16) Å
  • b = 15.5918(17) Å
  • c = 3.6651(4) Å
  • α = 90°
  • β = 90°
  • 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 4, entity 5 of 2

Basis: (0;0;1)

Dimensionality: 1

Formula: O4 (O)

Multiplicity: 1

Coordination sequences:

  • 2, 2, 2, 2, 2, 2, 2, 2, 2, 2
span 1 {1 1 1}

CIF datablock 5, entity 6 of 2

Basis: (0;0;1)

Dimensionality: 1

Formula: O4 (O)

Multiplicity: 1

Coordination sequences:

  • 2, 2, 2, 2, 2, 2, 2, 2, 2, 2
span 1 {1 1 1}