Crystallography Open Database

Information card for entry 2219421

2219420 << 2219421 >> 2219422

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Structure parameters

Chemical name	1,4-Diazoniabicyclo[2.2.2]octane terephthalate
Formula	C14 H18 N2 O4
Calculated formula	C14 H18 N2 O4
SMILES	O=C([O-])c1ccc(cc1)C(=O)[O-].[NH+]12CC[NH+](CC1)CC2
Title of publication	1,4-Diazoniabicyclo[2.2.2]octane terephthalate
Authors of publication	Yang, E; Song, Xu-Chun; Zhu, Jian-Wei
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	9
Pages of publication	o1764
a	7.8046 ± 0.001 Å
b	9.5482 ± 0.0002 Å
c	10.8075 ± 0.0002 Å
α	65.99 ± 0.01°
β	78.436 ± 0.01°
γ	66.18 ± 0.01°
Cell volume	672.39 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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 significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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