Crystallography Open Database

Information card for entry 7225859

Preview

Coordinates	7225859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H20 N4 O2
Calculated formula	C9 H20 N4 O2
SMILES	O=C([O-])N1CCNCC1.N1CC[NH2+]CC1
Title of publication	Crystalline products of CO2capture by piperazine aqueous solutions
Authors of publication	Fonari, Marina S.; Antal, Sofia; Castañeda, Raúl; Ordonez, Carlos; Timofeeva, Tatiana V.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	33
Pages of publication	6282
a	6.194 ± 0.003 Å
b	9.572 ± 0.005 Å
c	18.884 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1119.6 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186367 (current)	2016-09-10	cif/ Updating files of 7225856, 7225857, 7225858, 7225859 Original log message: Adding full bibliography for 7225856--7225859.cif.	7225859.cif
184314	2016-07-09	cif/ Adding structures of 7225856, 7225857, 7225858, 7225859 via cif-deposit CGI script.	7225859.cif