Crystallography Open Database

Information card for entry 7714554

Preview

Coordinates	7714554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H77 B Cl2 Cu4 N4 P4
Calculated formula	C92 H77 B Cl2 Cu4 N4 P4
SMILES	[Cu]123456[Cu]789%10([Cu]%11%121([Cu]29([H]6%10%12)([Cl]3)([P](c1[n]8cccc1)(c1ccccc1)c1ccccc1)[n]1c([P]%11(c2ccccc2)c2ccccc2)cccc1)([Cl]7)[n]1c([P]4(c2ccccc2)c2ccccc2)cccc1)[P](c1[n]5cccc1)(c1ccccc1)c1ccccc1.c1ccccc1[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Large-scale synthesis, mechanism, and application of a luminescent copper hydride nanocluster.
Authors of publication	Xu, Tingting; Wang, Endong; Liu, Shuai; Wei, Zhezhen; Yin, Peiqun; Sun, Jianan; Xu, Wen Wu; Song, Yongbo
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	16.0437 ± 0.0003 Å
b	30.6258 ± 0.0007 Å
c	18.2015 ± 0.0004 Å
α	90°
β	97.903 ± 0.002°
γ	90°
Cell volume	8858.4 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.0601
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	0.799
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287821 (current)	2023-11-28	cif/ Adding structures of 7714554 via cif-deposit CGI script.	7714554.cif