Crystallography Open Database

Information card for entry 7231390

Preview

Coordinates	7231390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H55 Cl2 N7 O16
Calculated formula	C32 H41 Cl2 N7 O16
Title of publication	Halogen bonding at the wet interfaces of an amyloid peptide structure
Authors of publication	Pizzi, Andrea; Demitri, Nicola; Terraneo, Giancarlo; Metrangolo, Pierangelo
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	36
Pages of publication	5321
a	26.685 ± 0.005 Å
b	4.809 ± 0.001 Å
c	36.125 ± 0.007 Å
α	90°
β	107.56 ± 0.03°
γ	90°
Cell volume	4419.8 ± 1.7 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	0.2381
Residual factor for significantly intense reflections	0.142
Weighted residual factors for significantly intense reflections	0.2954
Weighted residual factors for all reflections included in the refinement	0.3499
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
229118 (current)	2019-11-17	cif/ Updating files of 7231390, 7231391 Original log message: Adding full bibliography for 7231390--7231391.cif.	7231390.cif
209892	2018-08-18	cif/ Adding structures of 7231390, 7231391 via cif-deposit CGI script.	7231390.cif