Crystallography Open Database

Information card for entry 1571437

Preview

Coordinates	1571437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H36 Cl2 N4 Zn
Calculated formula	C46 H36 Cl2 N4 Zn
SMILES	[Zn](Cl)(Cl)([n]1ccc(cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)[n]1ccc(cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
Title of publication	Aggregation-induced emission organic metal halide complex for X-ray scintillation.
Authors of publication	Shonde, Tunde Blessed; Liu, He; Olasupo, Oluwadara Joshua; Bouchard, Alexander; Bouchard, Sara; Franklin, Annaliese; Lin, Xinsong; Stand, Luis M.; Ma, Biwu
Journal of publication	Materials horizons
Year of publication	2024
Journal volume	11
Journal issue	13
Pages of publication	3076 - 3081
a	21.9901 ± 0.0003 Å
b	11.7699 ± 0.0002 Å
c	15.3428 ± 0.0002 Å
α	90°
β	106.646 ± 0.001°
γ	90°
Cell volume	3804.63 ± 0.1 Å³
Cell temperature	149.95 ± 0.15 K
Ambient diffraction temperature	149.95 ± 0.15 K
Number of distinct elements	5
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	0.0497
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293298 (current)	2024-07-05	cif/ Updating files of 1571437 Original log message: Adding full bibliography for 1571437.cif.	1571437.cif
291223	2024-04-16	cif/ Adding structures of 1571437 via cif-deposit CGI script.	1571437.cif