In:
The Journal of Chemical Physics, AIP Publishing, Vol. 27, No. 1 ( 1957-07-01), p. 200-209
Abstract:
With only the information that B and H alone are present, and that the melting point is —20°, the molecular structure of B9H15, a new boron hydride, has been determined from single crystals by x-ray diffraction methods. There are four molecules in the unit cell, space group P21/n, with a=11.80 A, b=6.94 A, c=11.25 A, and β=109° 9′. The boron skeleton, solved by three-dimensional Patterson and trial and error methods, and refined by least squares methods, is a fragment of the icosahedron formed by removing three connected borons not forming an equilateral triangle. Hydrogen atoms, located from three-dimensional difference maps, agree with those expected from previously known boron hydrides. The over-all agreement factor is R=Σ∥F0| — |Fc∥/Σ|F0|=0.155. Computations on the UNIVAC Scientific 1103 Computer are described briefly, with emphasis on the use of fractional shifts of parameters in the least squares method. A least squares normalized weighted sum of squares of residuals is proposed as a better criterion of agreement than R.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
1957
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
