Crystallography Open Database

Information card for entry 1569936

Preview

Coordinates	1569936.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	double helical capsule
Formula	C159 H108.5 Ca N29 O62.5 S6
Calculated formula	C159 H108.5 Ca N29 O62.5 S6
Title of publication	Controlling aromatic helix dimerization in water by tuning charge repulsions.
Authors of publication	Teng, Binhao; Mandal, Pradeep K.; Allmendinger, Lars; Douat, Céline; Ferrand, Yann; Huc, Ivan
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	40
Pages of publication	11251 - 11260
a	25.288 ± 0.003 Å
b	27.896 ± 0.004 Å
c	41.288 ± 0.002 Å
α	90.71 ± 0.04°
β	99.819 ± 0.001°
γ	116.18 ± 0.001°
Cell volume	25628 ± 5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1527
Residual factor for significantly intense reflections	0.1361
Weighted residual factors for significantly intense reflections	0.4112
Weighted residual factors for all reflections included in the refinement	0.4398
Goodness-of-fit parameter for all reflections included in the refinement	1.909
Diffraction radiation wavelength	0.9184 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287322 (current)	2023-11-06	cif/ Updating files of 1569936 Original log message: Adding full bibliography for 1569936.cif.	1569936.cif
286512	2023-09-26	cif/ Adding structures of 1569936 via cif-deposit CGI script.	1569936.cif