Crystallography Open Database

Information card for entry 4024935

Preview

Coordinates	4024935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 N2 O2
Calculated formula	C8 H12 N2 O2
SMILES	c1(n(C)c(C(=O)[O-])[n+](c1C)C)C
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	6.1093 ± 0.0001 Å
b	6.1093 ± 0.0001 Å
c	22.3025 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	832.41 ± 0.03 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4024935.html