Crystallography Open Database

Information card for entry 7246980

Preview

Coordinates	7246980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H51 F3 N7 O16.25
Calculated formula	C36 H42 F3 N7 O16.5
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	31.544 ± 0.006 Å
b	9.474 ± 0.002 Å
c	15.431 ± 0.003 Å
α	90°
β	92.44 ± 0.03°
γ	90°
Cell volume	4607.3 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.2494
Residual factor for significantly intense reflections	0.133
Weighted residual factors for significantly intense reflections	0.2853
Weighted residual factors for all reflections included in the refinement	0.3484
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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