Crystallography Open Database

Information card for entry 7246979

Preview

Coordinates	7246979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H43 F1.5 N5 Na0.5 O13
Calculated formula	C30 H37 F1.5 N5 Na0.5 O13
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	9.475 ± 0.002 Å
b	11.269 ± 0.002 Å
c	17.688 ± 0.004 Å
α	81.39 ± 0.03°
β	79.74 ± 0.03°
γ	78.24 ± 0.03°
Cell volume	1806.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1253
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.2237
Weighted residual factors for all reflections included in the refinement	0.2516
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.62 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7246979.html