Crystallography Open Database

Information card for entry 4120263

4120262 << 4120263 >> 4120264

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Coordinates	4120263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 N2 O2
Calculated formula	C9 H14 N2 O2
SMILES	n1(c([n+](cc1)C)CC(=O)[O-])C(C)C
Title of publication	Fast CO2 Sequestration, Activation, and Catalytic Transformation Using N-Heterocyclic Olefins
Authors of publication	Yan-Bo Wang; Yi-Ming Wang; Wen-Zhen Zhang; Xiao-Bing Lu
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	11996 - 12003
a	8.6696 ± 0.0006 Å
b	12.5616 ± 0.0008 Å
c	9.3007 ± 0.0006 Å
α	90°
β	110.499 ± 0.003°
γ	90°
Cell volume	948.75 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0556
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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