Crystallography Open Database

Information card for entry 7246978

Preview

Coordinates	7246978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H35.28 N5 O10.14
Calculated formula	C29 H35 N5 O10.1415
Title of publication	Computation meets experiment: identification of highly efficient fibrillating peptides
Authors of publication	Sori, Lorenzo; Pizzi, Andrea; Bergamaschi, Greta; Gori, Alessandro; Gautieri, Alfonso; Demitri, Nicola; Soncini, Monica; Metrangolo, Pierangelo
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	32
Pages of publication	4503 - 4510
a	25.238 ± 0.005 Å
b	4.988 ± 0.001 Å
c	25.694 ± 0.005 Å
α	90°
β	116.13 ± 0.03°
γ	90°
Cell volume	2904 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1584
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.1902
Weighted residual factors for all reflections included in the refinement	0.2322
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.6199 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286100 (current)	2023-09-05	cif/ Updating files of 7246978, 7246979, 7246980, 7246981 Original log message: Adding full bibliography for 7246978--7246981.cif.	7246978.cif
284783	2023-07-05	cif/ Adding structures of 7246978, 7246979, 7246980, 7246981 via cif-deposit CGI script.	7246978.cif