Crystallography Open Database

Information card for entry 4127848

Preview

Coordinates	4127848.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-ampd-CO2
Formula	C7 H14 N2 O2
Calculated formula	C7 H14 N2 O2
SMILES	O=C([O-])NCC1[NH2+]CCCC1
Title of publication	Water Enables Efficient CO<sub>2</sub> Capture from Natural Gas Flue Emissions in an Oxidation-Resistant Diamine-Appended Metal-Organic Framework.
Authors of publication	Siegelman, Rebecca L.; Milner, Phillip J.; Forse, Alexander C.; Lee, Jung-Hoon; Colwell, Kristen A.; Neaton, Jeffrey B.; Reimer, Jeffrey A.; Weston, Simon C.; Long, Jeffrey R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	33
Pages of publication	13171 - 13186
a	5.0969 ± 0.0003 Å
b	18.5652 ± 0.0011 Å
c	8.4393 ± 0.0005 Å
α	90°
β	102.214 ± 0.004°
γ	90°
Cell volume	780.49 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0643
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.7288 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
221019 (current)	2019-11-02	cif/ Adding structures of 4127848 via cif-deposit CGI script.	4127848.cif