Crystallography Open Database

Information card for entry 8000318

Preview

Coordinates	8000318.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Leu-enkephalin trihydrate
Formula	C28 H43 N5 O10
Calculated formula	C28 H43 N5 O10
SMILES	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-].O.O.O
Title of publication	Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.
Authors of publication	Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro
Journal of publication	The journal of physical chemistry letters
Year of publication	2019
Pages of publication	6973 - 6982
a	10.851 ± 0.004 Å
b	13.095 ± 0.003 Å
c	21.192 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3011.3 ± 1.4 Å³
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	0.0557
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for all reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0337
Goodness-of-fit parameter for all reflections	1.0304
Goodness-of-fit parameter for significantly intense reflections	1.0304
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
220573 (current)	2019-10-31	cif/ Adding structures of 8000318, 8000319, 8000320 via cif-deposit CGI script.	8000318.cif