Structure 4129168

4129131 << 4129168 >> 4129204
Original COD entry Download CIF Download DOT

Citation: Berdiell, Izar Capel; Hochd\"orffer, Tim; Desplanches, C\'edric; Kulmaczewski, Rafal; Shahid, Namrah; Wolny, Juliusz A.; Warriner, Stuart L.; Cespedes, Oscar; Sch\"unemann, Volker; Chastanet, Guillaume; Halcrow, Malcolm A. (2019). Supramolecular Iron Metallocubanes Exhibiting Site-Selective Thermal and Light-Induced Spin-Crossover.. Journal of the American Chemical Society, 141, pp. 18759-18770.

Formula: C14 H20 B2 F8 Fe N6 O3

Chemical name: Catena-[2-methyl-4,6-(pyrazol-1-yl)pyrimidine]-aqua-acetone-iron(II) ditetrafluoroborate monohydrate (compound 5.H2O)

Cell parameters:

  • a = 11.1084(2) Å
  • b = 9.56750(10) Å
  • c = 21.0007(4) Å
  • α = 90.00°
  • β = 102.628(2)°
  • γ = 90.00°

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: C28 H36 Fe2 N12 O4 (C14 H18 Fe N6 O2)

Multiplicity: 1

span 1 {1 1 1}

CIF datablock 1, entity 2 of 2

Basis: (0;1;0)

Dimensionality: 1

Formula: C28 H36 Fe2 N12 O4 (C14 H18 Fe N6 O2)

Multiplicity: 1

span 1 {1 1 1}