Crystallography Open Database

Information card for entry 1575399

Preview

Coordinates	1575399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H68 Cd2 N12 O10
Calculated formula	C104 H68 Cd2 N12 O10
Title of publication	Regulating through-space charge transfer interactions in donor-acceptor MOFs for thermally activated delayed fluorescence and X-ray scintillators.
Authors of publication	Yan, Xinyue; Song, Shi-Yu; Liang, Shicong; Liu, Kai-Kai; Liu, Xiao-Ting; Lu, Chao
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	36
Pages of publication	16770 - 16779
a	11.2321 ± 0.0001 Å
b	18.6009 ± 0.0002 Å
c	21.5863 ± 0.0002 Å
α	84.55 ± 0.001°
β	89.837 ± 0.001°
γ	79.411 ± 0.001°
Cell volume	4412.63 ± 0.08 Å³
Cell temperature	99.95 ± 0.16 K
Ambient diffraction temperature	99.95 ± 0.16 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1949
Weighted residual factors for all reflections included in the refinement	0.2002
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
302523 (current)	2025-10-06	cif/ Updating files of 1575397, 1575398, 1575399 Original log message: Adding full bibliography for 1575397--1575399.cif.	1575399.cif
301717	2025-08-13	cif/ Adding structures of 1575397, 1575398, 1575399 via cif-deposit CGI script.	1575399.cif