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Table 3 Hydrogen bond matrics for carbon–bonded anionic sigma complex 2

From: Synthesis of a new class of carbon–bonded anionic sigma complexes with 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,6-tetrahydropyrimidin-4-olate moiety as insensitive high energy density materials –– implications from impact sensitivity and thermal testings

D-H…A

d(D-H)

d(H…A)

d(D…A)

<(DHA)

O(12)-H(12E)…O(8)

0.86(3)

1.91(3)

2.762(2)

173(3)

O(12)-H(12D)…O(11)#1

0.93(3)

1.85(3)

2.775(2)

176(3)

O(11)-H(11D)…O(9)#2

0.87(4)

1.98(4)

2.841(2)

169(3)

O(11)-H(11E)…O(7)#3

0.90(3)

1.92(3)

2.815(3)

175(3)

N(6)-H(6A)…O(12)

0.94(3)

1.83(3)

2.737(2)

159(3)

  1. Symmetry transformations used to generate equivalent atoms:
  2. #1 -x + 1,-y + 2,-z + 1.
  3. #2 -x + 1,-y + 1,-z + 1.
  4. #3 x,y,z + 1.