Crystallography Open Database

Information card for entry 2223133

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Structure parameters

Chemical name	Butane-1,4-diammonium bis(pyridine-2-carboxylate) monohydrate
Formula	C16 H24 N4 O5
Calculated formula	C16 H24 N4 O5
SMILES	c1cccc(C(=O)[O-])n1.C(C[NH3+])CC[NH3+].O.c1cccc(C(=O)[O-])n1
Title of publication	Butane-1,4-diammonium bis(pyridine-2-carboxylate) monohydrate
Authors of publication	Kim, Nam-Ho; Ha, Kwang
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	9
Pages of publication	o2151
a	20.655 ± 0.003 Å
b	7.617 ± 0.0011 Å
c	12.91 ± 0.002 Å
α	90°
β	113.789 ± 0.004°
γ	90°
Cell volume	1858.5 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1386
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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