Crystallography Open Database

Information card for entry 1572872

Preview

Coordinates	1572872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C168 H92 B3.5 F14 N12 Pd2
Calculated formula	C168 H92 B3.5 F14 N12 Pd2
Title of publication	London dispersion driven compaction of coordination cages in the gas-phase - a combined ion mobility and theoretical study.
Authors of publication	Drechsler, Christoph; Baksi, Ananya; Platzek, André; Acar, Mert; Holstein, Julian J.; Stein, Christopher J.; Clever, Guido H.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	46
Pages of publication	19264 - 19272
a	25.58 ± 0.03 Å
b	37.13 ± 0.03 Å
c	38.88 ± 0.04 Å
α	90°
β	105.151 ± 0.012°
γ	90°
Cell volume	35644 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1964
Residual factor for significantly intense reflections	0.152
Weighted residual factors for significantly intense reflections	0.4177
Weighted residual factors for all reflections included in the refinement	0.4491
Goodness-of-fit parameter for all reflections included in the refinement	1.678
Diffraction radiation wavelength	0.88561 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296416 (current)	2024-12-06	cif/ Updating files of 1572872 Original log message: Adding full bibliography for 1572872.cif.	1572872.cif
295481	2024-10-15	cif/ Adding structures of 1572872 via cif-deposit CGI script.	1572872.cif