Crystallography Open Database

Information card for entry 2013041

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Structure parameters

Chemical name	Hexamethylenetetraamine–4-nitrocatechol–water (1/2/1)
Formula	C18 H24 N6 O9
Calculated formula	C18 H24 N6 O9
SMILES	O.Oc1c(O)cc(N(=O)=O)cc1.Oc1c(O)cc(N(=O)=O)cc1.N12CN3CN(C1)CN(C2)C3
Title of publication	Hexamethylenetetramine–4-nitrocatechol–water (1/2/1)
Authors of publication	Chantrapromma, Suchada; Usman, Anwar; Fun, Hoong-Kun; Bo-Long Poh; Chatchanok Karalai
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	11
Pages of publication	o675 - o677
a	9.352 ± 0.0005 Å
b	9.7671 ± 0.0005 Å
c	11.8264 ± 0.0006 Å
α	99.489 ± 0.001°
β	107.504 ± 0.001°
γ	91.441 ± 0.001°
Cell volume	1012.92 ± 0.09 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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