Refinement by Neutron Diffraction of the Crystal Structure of Hydroxyethylidene Bisphosphonic ACID Monohydrate: C(CH 3 )(OH)(PO 3 H 2 ) 2 ·H 2 O

The neutron diffraction study of the crystal structure of C(CH 3 )(OH)(PO 3 H 2 ) 2 ·;H 2 O carried out at room temperature led to a least squares refinement based on 949 reflections with R ( F 2 ) = 0.0471 and R w ( F 2 ) = 0.0473. This compound crystallizes with the monoclinic P2 1 / c (n°;14) spa...

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Bibliographic Details
Published inPhosphorus, sulfur, and silicon and the related elements Vol. 177; no. 1; pp. 277 - 288
Main Authors Silvestre, Jean-Paul, Dao, Nguyen Quy, Heger, Gernot, Cousson, Alain
Format Journal Article
LanguageEnglish
Published Taylor & Francis Group 01.01.2002
Subjects
Crystal Structure By Neutron Diffraction
Hydroxyethylidenebisphosphonic Acid
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Summary:The neutron diffraction study of the crystal structure of C(CH 3 )(OH)(PO 3 H 2 ) 2 ·;H 2 O carried out at room temperature led to a least squares refinement based on 949 reflections with R ( F 2 ) = 0.0471 and R w ( F 2 ) = 0.0473. This compound crystallizes with the monoclinic P2 1 / c (n°;14) space group and a = 6.983(3)Å, b = 17.56(3)Å, c = 7.109(9)Å, g = 108.5(1)°;, V = 826.4Å 3 , and Z = 4. This investigation gives precise details about the hydrogen atom positions, the hydrogen bonds, and the configuration of the hydroxyethylidene bisphosphonic molecule which is then compared to that of the rubidium salt previously studied also by neutron diffraction. 2
ISSN:1042-6507
1563-5325
DOI:10.1080/10426500210223