I have a same question about crystalline RDX as Ebi asked below. Is the data.RDX file is true unit cell of RDX crystal? It seems that the density is much lower than the true value ( ~ 1.8 gr/cm^3). I have found the lattice parameter as a=13.7781 , b=12.0300, and c=10.9609 Angstroms from the literature. but I could not find the base vector of the RDX crystal.
Of course not. It is one RDX molecule in a big box.
OK. Do you know where I can find more information about the configuration of a unit cell of RDX crystal?
In the Literature or Google.
H.H. Cady et al., Acta Cryst. 16, 617 (1963).
R.E. Cobbledick et al., Acta Cryst. B 30, 1918 (1974).
Y. Kohno et al., Kogyo Kayaku 53, 227 (1992).
Well, sorry my last mail was the wrong topic… that were citations for HMX
You can find RDX in e.g.,
D.I.A. Millar et al., Chem. Comm. 2009, 562.
C.S. Choi et al., Acta Cryst. B28, 2857 (1972).
A.J. Davidson et al., Cryst. Eng. Comm. 10, 162 (2008).