Crystallography Open Database

Information card for entry 7157703

Preview

Coordinates	7157703.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(PF1022A)-tris(Potassium thiocianate)
Formula	C118 H198 K3 N11 O36 S3
Calculated formula	C118 H198 K3 N11 O36 S3
Title of publication	Connecting the conformational behavior of cyclic octadepsipeptides with their ionophoric property and membrane permeability.
Authors of publication	Stadelmann, Thomas; Subramanian, Govindan; Menon, Sanjay; Townsend, Chad E.; Lokey, R. Scott; Ebert, Marc-Olivier; Riniker, Sereina
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	36
Pages of publication	7110 - 7126
a	14.9008 ± 0.0001 Å
b	15.8307 ± 0.0001 Å
c	16.8469 ± 0.0001 Å
α	111.244 ± 0.001°
β	101.429 ± 0.001°
γ	100.095 ± 0.001°
Cell volume	3495.22 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0533
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
258966 (current)	2020-11-06	cif/ Updating files of 7157702, 7157703 Original log message: Adding full bibliography for 7157702--7157703.cif.	7157703.cif
256295	2020-09-10	cif/ Adding structures of 7157702, 7157703 via cif-deposit CGI script.	7157703.cif