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Table 4 Hydrogen bond matrics for carbon–bonded anionic sigma complex 3

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)

C(2)-H(2)…O(9)#1

0.93

2.61

3.074(3)

111.3

C(14)-H(14)…O(8)#2

0.93

2.34

3.171(3)

148.1

C(19)-H(19B)…O(2)#3

0.97

2.31

3.140(3)

143.3

C(20)-H(20B)…O(5)

0.96

2.58

3.413(4)

145.3

C(21)-H(21A)…O(3)#2

0.97

2.52

3.394(3)

149.3

C(21)-H(21B)…O(5)#4

0.97

2.56

3.511(3)

167.4

N(6)-H(6A)…O(7)

0.903(16)

1.847(16)

2.741(2)

170(2)

  1. Symmetry transformations used to generate equivalent atoms:
  2. #1 x,y + 1,z.
  3. #2 x-1/2,-y + 1/2,z-1/2.
  4. #3 -x,-y + 1,-z + 1.
  5. #4 -x,-y,-z + 1.
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BMC Chemistry

ISSN: 2661-801X

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