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Figure 3
(a) The AM1-calculated Mulliken charges for (III[link]). (b) The root-mean-square fit (0.460 Å) of the AM1-calculated structure of three consecutive hydrogen-bonded units of (III[link]) to the X-ray crystal structure. The calculated Mulliken charges in (a) are taken from the centre mol­ecule in (b).

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296
Volume 59| Part 12| November 2003| Pages o672-o675
doi:10.1107/S0108270103023230
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