Crystallography Open Database

Information card for entry 7714440

Preview

Coordinates	7714440.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-I
Formula	C52 H68 Au I N12
Calculated formula	C52 H68 Au I N12
SMILES	[Au](c1n(n[n+](c1c1c(cc(cc1C)C)C)CCCCCCN=N#N)c1c(cc(cc1C)C)C)c1n(n[n+](c1c1c(cc(cc1C)C)C)CCCCCCN=N#N)c1c(cc(cc1C)C)C.[I-]
Title of publication	Exploiting click-chemistry: backbone post-functionalisation of homoleptic gold(I) 1,2,3-triazole-5-ylidene complexes.
Authors of publication	Richter, Leon F.; Marques, Fernanda; Correia, João D G; Pöthig, Alexander; Kühn, Fritz E
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	11.6459 ± 0.0008 Å
b	15.3742 ± 0.0009 Å
c	15.6241 ± 0.0009 Å
α	106.185 ± 0.002°
β	100.478 ± 0.002°
γ	91.602 ± 0.002°
Cell volume	2632.6 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0276
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0553
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation probe	x-ray
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
287499 (current)	2023-11-10	cif/ Adding structures of 7714440 via cif-deposit CGI script.	7714440.cif