Crystallography Open Database

Information card for entry 4104189

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Coordinates	4104189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 Cu N3
Calculated formula	C8 H12 Cu N3
Title of publication	Optimized Acetylene/Carbon Dioxide Sorption in a Dynamic Porous Crystal
Authors of publication	Jie-Peng Zhang; Xiao-Ming Chen
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	5516 - 5521
a	19.5289 ± 0.0008 Å
b	19.5289 ± 0.0008 Å
c	14.2935 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	4720.9 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.0451
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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