Crystallography Open Database

Information card for entry 4127936

Preview

Coordinates	4127936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C160 H122 B2 F32 N12 O8 Pd2 S10
Calculated formula	C160 H122 B2 F32 N12 O8 Pd2 S10
Title of publication	Mechanistic Interplay between Light Switching and Guest Binding in Photochromic [Pd<sub>2</sub>Dithienylethene<sub>4</sub>] Coordination Cages.
Authors of publication	Li, Ru-Jin; Holstein, Julian J.; Hiller, Wolf G.; Andréasson, Joakim; Clever, Guido H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	5
Pages of publication	2097 - 2103
a	16.2723 ± 0.0007 Å
b	18.2308 ± 0.0007 Å
c	19.8269 ± 0.0008 Å
α	106.559 ± 0.002°
β	90.944 ± 0.002°
γ	108.396 ± 0.002°
Cell volume	5313 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1612
Weighted residual factors for all reflections included in the refinement	0.1749
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
221094 (current)	2019-11-02	cif/ Adding structures of 4127936 via cif-deposit CGI script.	4127936.cif