Crystallography Open Database

Information card for entry 2104949

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Structure parameters

Chemical name	(cis-cyclohexane-1,4-dicarboxylic acid).(hexamethylenetetramine)
Formula	C14 H24 N4 O4
Calculated formula	C14 H24 N4 O4
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	5.9169 ± 0.0004 Å
b	21.6383 ± 0.0015 Å
c	6.1135 ± 0.0004 Å
α	90°
β	108.028 ± 0.001°
γ	90°
Cell volume	744.29 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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