Crystallography Open Database

Information card for entry 2104948

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Structure parameters

Chemical name	bis(4-nitrobenzoic acid).(hexamethylenetetramine) dihydrate
Formula	C20 H26 N6 O10
Calculated formula	C20 H26 N6 O10
Title of publication	Seven hexamethylenetetramine (HMTA) complexes with mono- and dicarboxylic acids: analysis of packing modes of HMTA complexes in the literature
Authors of publication	Lemmerer, Andreas
Journal of publication	Acta Crystallographica Section B
Year of publication	2011
Journal volume	67
Journal issue	2
Pages of publication	177 - 192
a	12.0807 ± 0.0004 Å
b	7.473 ± 0.0002 Å
c	25.0633 ± 0.0007 Å
α	90°
β	98.909 ± 0.001°
γ	90°
Cell volume	2235.39 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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