Simple chains in methyl 3,5-dinitrobenzoate, isolated molecules in isopropyl 3,5-dinitrobenzoate, and a three-dimensional framework containing double and sextuple helices in benzyl 3,5-dinitrobenzoate, all at 120 K
Authors of publication
Vasconcelos, Thatyana R. A.; de Souza, Marcus V. N.; Wardell, Solange M. S. V.; Wardell, James L.; Low, John N.; Glidewell, Christopher
Journal of publication
Acta Crystallographica Section C
Year of publication
2006
Journal volume
62
Journal issue
1
Pages of publication
o26 - o29
a
20.8531 ± 0.0005 Å
b
20.8531 ± 0.0005 Å
c
6.0377 ± 0.0002 Å
α
90°
β
90°
γ
90°
Cell volume
2625.5 ± 0.12 Å3
Cell temperature
120 ± 2 K
Ambient diffraction temperature
120 ± 2 K
Number of distinct elements
4
Space group number
86
Hermann-Mauguin space group symbol
P 42/n :2
Hall space group symbol
-P 4bc
Residual factor for all reflections
0.0581
Residual factor for significantly intense reflections
0.0432
Weighted residual factors for significantly intense reflections
0.0958
Weighted residual factors for all reflections included in the refinement
0.103
Goodness-of-fit parameter for all reflections included in the refinement