Structure 2017891

2017880 << 2017891 >> 2017893
Original COD entry Download CIF Download DOT

Citation: Smith, Graham; Wermuth, Urs D. (2010). Three-dimensional hydrogen-bonded structures in the guanidinium salts of the monocyclic dicarboxylic acids rac-trans-cyclohexane-1,2-dicarboxylic acid (2:1, anhydrous), isophthalic acid (1:1, monohydrate) and terephthalic acid (2:1, trihydrate). Acta Crystallographica Section C, 66, pp. o575-o580.

Formula: C9 H13 N3 O5

Chemical name: guanidinium 3-carboxybenzoate monohydrate

Cell parameters:

  • a = 20.970(3) Å
  • b = 5.1421(6) Å
  • c = 22.241(2) Å
  • α = 90.00°
  • β = 107.577(14)°
  • 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: (1;0;1)

Dimensionality: 1

Formula: C32 H20 O16 (C8 H5 O4)

span 1 {1 1 1}

CIF datablock 1, entity 2 of 2

Basis: (1;0;1)

Dimensionality: 1

Formula: C32 H20 O16 (C8 H5 O4)

Coordination sequences:

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