Crystallography Open Database

Information card for entry 7246981

Preview

Coordinates	7246981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H45 N5 O11
Calculated formula	C31 H45 N5 O11
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	9.724 ± 0.002 Å
b	33.662 ± 0.007 Å
c	9.966 ± 0.002 Å
α	90°
β	90.87 ± 0.03°
γ	90°
Cell volume	3261.8 ± 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	0.1172
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1616
Weighted residual factors for all reflections included in the refinement	0.1898
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.62 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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