Crystallography Open Database

Information card for entry 1568307

Preview

Coordinates	1568307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C171.25 H142 F10.5 N12 O11.75 Pd2 S3.5
Calculated formula	C171.18 H141.92 F10.5 N12 O11.78 Pd2 S3.5
Title of publication	Maximized axial helicity in a Pd<sub>2</sub>L<sub>4</sub> cage: inverse guest size-dependent compression and mesocate isomerism.
Authors of publication	Bloch, Witold M.; Horiuchi, Shinnosuke; Holstein, Julian J.; Drechsler, Christoph; Wuttke, Axel; Hiller, Wolf; Mata, Ricardo A.; Clever, Guido H.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	6
Pages of publication	1524 - 1531
a	17.107 ± 0.003 Å
b	33.911 ± 0.007 Å
c	27.153 ± 0.005 Å
α	90°
β	99.19 ± 0.03°
γ	90°
Cell volume	15550 ± 5 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1155
Residual factor for significantly intense reflections	0.0945
Weighted residual factors for significantly intense reflections	0.2854
Weighted residual factors for all reflections included in the refinement	0.3076
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.5636 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281377 (current)	2023-03-04	cif/ Updating files of 1568301, 1568302, 1568303, 1568304, 1568305, 1568306, 1568307 Original log message: Adding full bibliography for 1568301--1568307.cif.	1568307.cif
280444	2023-01-20	cif/ Adding structures of 1568301, 1568302, 1568303, 1568304, 1568305, 1568306, 1568307 via cif-deposit CGI script.	1568307.cif