Crystallography Open Database

Information card for entry 2104944

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Structure parameters

Chemical name	bis(cyclohexanecarboxylic acid)(hexamethylenetetramine)
Formula	C20 H36 N4 O4
Calculated formula	C20 H36 N4 O4
SMILES	C1N2CN3CN1CN(C2)C3.C1(CCCCC1)C(=O)O.C1(CCCCC1)C(=O)O
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	6.0341 ± 0.0001 Å
b	30.9087 ± 0.0005 Å
c	11.7024 ± 0.0002 Å
α	90°
β	103.366 ± 0.001°
γ	90°
Cell volume	2123.45 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.1366
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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