Crystallography Open Database

Information card for entry 4024938

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Structure parameters

Formula	C30 H40 N2 O2
Calculated formula	C30 H40 N2 O2
SMILES	[O-]C(=O)c1n(c(c([n+]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(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	12.41 ± 0.0002 Å
b	16.4677 ± 0.0002 Å
c	13.3409 ± 0.0003 Å
α	90°
β	102.877 ± 0.0009°
γ	90°
Cell volume	2657.83 ± 0.08 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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