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Powder diffraction data for N,N'-diphenylguanidinium nitrate at room and low temperatures

Published online by Cambridge University Press:  01 March 2012

Pedro Pereira Silva ,
Manuela Ramos Silva ,
José António Paixão  and
Ana Matos Beja
Pedro Pereira Silva
Affiliation:
Escola Superior Agrária, Instituto Politécnico de Castelo Branco, Quinta da Senhora de Mércules, Apartado 119, 6001-909 Castelo Branco, Portugal
Manuela Ramos Silva
Affiliation:
CEMDRX-Departamento de Física, FCT, Universidade de Coimbra 3004-516 Coimbra, Portugal
José António Paixão
Affiliation:
CEMDRX-Departamento de Física, FCT, Universidade de Coimbra 3004-516 Coimbra, Portugal
Ana Matos Beja
Affiliation:
CEMDRX-Departamento de Física, FCT, Universidade de Coimbra 3004-516 Coimbra, Portugal
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Abstract

X-ray powder diffraction data for N,N'-diphenylguanidinium nitrate, within the temperature range of 103–293 K, are reported. The pattern at 293 K was confirmed by a fitting of the overall parameters performed with FULLPROF using the atomic parameters obtained from single-crystal studies. The compound is orthorhombic, space group Pna21 (33), with unit-cell parameters a=1.7058(4) nm, b=1.3933(3) nm, c=0.5821(1) nm, and V=1.3834(6) nm3. The unit-cell parameters for the other six temperatures measured were determined by performing pattern matching with FULLPROF. The unit-cell volume contracted on cooling from 1.3834(6) nm3 to 1.3403(4) nm3. The thermal expansion tensor was calculated from the changes of the unit-cell parameters with temperature. The elements of the thermal expansion tensor at 293 K are α11=125(4),α22=57(9), and α33=82(3)×10−6 K−1.

Keywords

low temperatureN,N'-diphenylguanidinium nitratepowder X-ray diffraction datathermal expansion tensor
Type
New Diffraction Data
Information
Powder Diffraction , Volume 21 , Issue 3 , September 2006 , pp. 241 - 244
Copyright
Copyright © Cambridge University Press 2006

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