Crystallography Open Database

Information card for entry 8000533

Preview

Coordinates	8000533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H15 N3 O6
Calculated formula	C6 H15 N3 O6
SMILES	O=C([O-])CNC(=O)CNC(=O)C[NH3+].O.O
Title of publication	Triglycine (GGG) Adopts a Polyproline II (pPII) Conformation in Its Hydrated Crystal Form: Revealing the Role of Water in Peptide Crystallization.
Authors of publication	Guo, Mingxia; Rosbottom, Ian; Zhou, Lina; Yong, Chin W.; Zhou, Ling; Yin, Qiuxiang; Todorov, Ilian T.; Errington, Ethan; Heng, Jerry Y. Y.
Journal of publication	The journal of physical chemistry letters
Year of publication	2021
Journal volume	12
Journal issue	34
Pages of publication	8416 - 8422
a	21.5256 ± 0.0008 Å
b	9.7968 ± 0.0004 Å
c	4.7685 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1005.59 ± 0.07 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
268464 (current)	2021-09-04	cif/ Adding structures of 8000533 via cif-deposit CGI script.	8000533.cif