Crystallography Open Database

Information card for entry 7225858

Preview

Coordinates	7225858.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	piperazinium carbaxamide trihydrate
Formula	C5 H16 N2 O5
Calculated formula	C5 H16 N2 O5
SMILES	O=C([O-])N1CC[NH2+]CC1.O.O.O
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	8.163 ± 0.002 Å
b	18.627 ± 0.005 Å
c	5.9869 ± 0.0017 Å
α	90°
β	110.214 ± 0.004°
γ	90°
Cell volume	854.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.0636
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	7225858.cif
184314	2016-07-09	cif/ Adding structures of 7225856, 7225857, 7225858, 7225859 via cif-deposit CGI script.	7225858.cif