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Table 2 Hydrogen bond matrics for carbon–bonded anionic sigma complex 1

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(12)-H(12B)…O(1)#1

0.96

2.62

3.329(3)

130.5

C(14)-H(14A)…O(2)#2

0.97

2.63

3.436(3)

140.4

C(14)-H(14B)…O(2)#3

0.97

2.57

3.495(3)

160.6

C(15)-H(15A)…O(11)

0.97

2.40

3.113(3)

129.7

C(15)-H(15B)…O(3)

0.97

2.54

3.294(3)

134.1

C(17)-H(17A)…O(8)#4

0.97

2.45

3.390(2)

162.5

C(18)-H(18A)…O(6)#5

0.97

2.56

3.397(3)

144.3

O(10)-H(10)…O(9)#6

0.82

2.02

2.8319(18)

171.0

O(11)-H(11)…O(8)#4

0.82

1.93

2.750(2)

178.1

O(12)-H(12)…O(13)

0.82

1.87

2.6689(19)

165.8

O(13)-H(13C)…O(7)#5

0.895(16)

1.827(16)

2.7211(19)

177(3)

O(13)-H(13D)…O(11)#2

0.885(16)

1.953(16)

2.804(2)

161(2)

N(6)-H(6A)…O(12)#7

0.879(15)

1.931(17)

2.7502(19)

154.4(19)

  1. Symmetry transformations used to generate equivalent atoms:
  2. #1 -x,-y + 1,-z.
  3. #2 -x,-y,-z-1.
  4. #3 x,y-1,z.
  5. #4 -x,-y,-z.
  6. #5 -x + 1,-y + 1,-z.
  7. #6 x + 1,y,z.
  8. #7 -x + 1,-y,-z-1.
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BMC Chemistry

ISSN: 2661-801X

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