Table 2: H-bonding geometry (Å, º) for 1.
|
Donor---H....Acceptor
|
D-H
|
H...A
|
D...A
|
D-H...A
|
|
IntraN(1)---H(1)....N(2)
|
0.88
|
2.29
|
2.667(3)
|
106
|
|
IntraN(1)---H(1)....N(3)
|
0.88
|
2.33
|
2.852(3)
|
118
|
|
IntraN(1)---H(1)....N(5)
|
0.88
|
2.36
|
2.786(3)
|
110
|
|
O(1)---H(1A)....O(8)i
|
0.84
|
1.83
|
2.649(3)
|
164
|
|
O(6)---H(6A)....O(7)
|
0.81(5)
|
2.06(5)
|
2.866(3)
|
176(5)
|
|
O(6)---H(6B)....O(3)
|
0.90(6)
|
2.23(6)
|
3.116(4)
|
166(5)
|
|
O(7)---H(7A)....N(4)ii
|
0.90(5)
|
2.03(5)
|
2.917(3)
|
165(4)
|
|
O(7)---H(7B)....N(6)iii
|
0.89(4)
|
2.07(4)
|
2.953(3)
|
170(4)
|
|
O(8)---H(8A)....O(5)
|
0.89(4)
|
1.99(5)
|
2.866(3)
|
168(4)
|
|
O(8)----H(8B)....O(2)iv
|
0.88(4)
|
2.04(4)
|
2.902(3)
|
165(4)
|
Symmetry codes:
i = ½+x, ½-y, ½+z
ii = x, -y, z-1/2
iii = x, 1-y, z-1/2
iv = 3/2-x, ½+y, -z-1/2