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• W2026081295 abstract "The crystal structure of 2,2-dihydroxymethylbutanoic acid (C(6)H(12)O(4)) in monoclinic form has been determined ab initio from synchrotron radiation powder diffraction data. Two O and five C atoms were first derived by direct methods. Two missing O atoms and one C atom were found by the Monte Carlo method without applying constraint to their relative positions. Positional and isotropic displacement parameters of these non-H atoms were refined by the Rietveld method. Molecules are linked by hydrogen bonds and they make sheet-like networks running parallel to the (010) plane. The Monte Carlo method is demonstrated to be a powerful tool for finding missing atoms in partially solved structure." @default.
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• W2026081295 date "2001-04-01" @default.
• W2026081295 modified "2023-09-27" @default.
• W2026081295 title "<i>Ab initio</i> structure determination of monoclinic 2,2-dihydroxymethylbutanoic acid from synchrotron radiation powder diffraction data: combined use of direct methods and the Monte Carlo method" @default.
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• W2026081295 doi "https://doi.org/10.1107/s0108768100018905" @default.
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