Crystallography Open Database

Information card for entry 4024936

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Structure parameters

Formula	C10.67 H17 N2.33 O2
Calculated formula	C10.6667 H17 N2.33333 O2
SMILES	[O-]C(=O)c1n(c(c([n+]1CC)C)C)CC.N#CC
Title of publication	A Systematic Investigation of Factors Influencing the Decarboxylation of Imidazolium Carboxylates
Authors of publication	Bret R. Van Ausdall; Jeremy L. Glass; Kelly M. Wiggins; Atta M. Aarif; Janis Louie
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	7935 - 7942
a	18.7559 ± 0.0003 Å
b	18.7559 ± 0.0003 Å
c	16.2998 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	4965.79 ± 0.14 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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