Crystallography Open Database

Information card for entry 4132993

Preview

Coordinates	4132993.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	PyPbCl_HCN
Formula	C65 H143 Cl15 N8 Pb4
Calculated formula	C65 H143 Cl15 N8 Pb4
SMILES	[Pb]123([Cl][Pb]45(Cl)(Cl)[Cl][Pb](Cl)(Cl)([Cl]14)([Cl]25)[Cl]3)(Cl)Cl.[Pb](Cl)(Cl)([Cl-])[Cl-].[N+]1(CCCC1)(C)CCCC.[N+]1(C)(CCCC1)CCCC.[N+]1(C)(CCCC)CCCC1.[N+]1(CCCC)(CCCC1)C.[N+]1(C)(CCCC1)CCCC.[N+]1(C)(CCCC1)CCCC.[N+]1(CCCC)(CCCC1)C.N#CC
Title of publication	Blue Emitting Single Crystalline Assembly of Metal Halide Clusters.
Authors of publication	Zhou, Chenkun; Lin, Haoran; Worku, Michael; Neu, Jennifer; Zhou, Yan; Tian, Yu; Lee, Sujin; Djurovich, Peter; Siegrist, Theo; Ma, Biwu
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	41
Pages of publication	13181 - 13184
a	14.8756 ± 0.0005 Å
b	17.3356 ± 0.0005 Å
c	18.8823 ± 0.0005 Å
α	84.622 ± 0.002°
β	73.131 ± 0.003°
γ	77.478 ± 0.002°
Cell volume	4546.5 ± 0.2 Å³
Cell temperature	105 K
Ambient diffraction temperature	105 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	0.0832
Residual factor for significantly intense reflections	0.07
Weighted residual factors for all reflections	0.1952
Weighted residual factors for significantly intense reflections	0.1752
Weighted residual factors for all reflections included in the refinement	0.1817
Goodness-of-fit parameter for all reflections included in the refinement	0.9946
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242845 (current)	2019-11-26	cif/ Adding structures of 4132993 via cif-deposit CGI script.	4132993.cif