Crystallography Open Database

Information card for entry 1568301

Preview

Coordinates	1568301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C164 H130 N19 O15 Pd2
Calculated formula	C164 H130 N19 O15 Pd2
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	18.202 ± 0.004 Å
b	29.004 ± 0.006 Å
c	29.977 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	15826 ± 6 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1489
Residual factor for significantly intense reflections	0.117
Weighted residual factors for significantly intense reflections	0.3686
Weighted residual factors for all reflections included in the refinement	0.4027
Goodness-of-fit parameter for all reflections included in the refinement	1.462
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.	1568301.cif
280444	2023-01-20	cif/ Adding structures of 1568301, 1568302, 1568303, 1568304, 1568305, 1568306, 1568307 via cif-deposit CGI script.	1568301.cif