Crystallography Open Database

Information card for entry 7243260

Preview

Coordinates	7243260.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	L-Asn.H2O
Formula	C4 H10 N2 O4
Calculated formula	C4 H10 N2 O4
SMILES	C(=O)([O-])[C@@H]([NH3+])CC(=O)N.O
Title of publication	Efficient capturing of hydrogen peroxide in dilute aqueous solution by co-crystallization with amino acids
Authors of publication	Yamaguchi, Ryota; Tanaka, Rika; Maetani, Mayu; Tabe, Hiroyasu; Yamada, Yusuke
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	32
Pages of publication	5456 - 5462
a	5.571 ± 0.002 Å
b	9.766 ± 0.004 Å
c	11.738 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	638.6 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0301
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268648 (current)	2021-09-06	cif/ Updating files of 7243257, 7243258, 7243259, 7243260 Original log message: Adding full bibliography for 7243257--7243260.cif.	7243260.cif
267712	2021-07-23	cif/ Adding structures of 7243257, 7243258, 7243259, 7243260 via cif-deposit CGI script.	7243260.cif