Crystallography Open Database

Information card for entry 1557043

Preview

Coordinates	1557043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H52 Au Cl N2
Calculated formula	C46 H52 Au Cl N2
SMILES	[Au](Cl)c1n(c([n+](c1)c1c(cccc1C(C)C)C(C)C)c1ccc(cc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C.c1ccccc1C
Title of publication	A crystalline C5-protonated 1,3-imidazol-4-ylidene.
Authors of publication	Rottschäfer, Dennis; Glodde, Timo; Neumann, Beate; Stammler, Hans-Georg; Ghadwal, Rajendra S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	13
Pages of publication	2027 - 2030
a	12.2795 ± 0.0003 Å
b	16.812 ± 0.0003 Å
c	19.2885 ± 0.0004 Å
α	90°
β	93.6946 ± 0.0019°
γ	90°
Cell volume	3973.7 ± 0.15 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0389
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.166
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
248829 (current)	2020-03-05	cif/ Updating files of 1557041, 1557042, 1557043, 1557044 Original log message: Adding full bibliography for 1557041--1557044.cif.	1557043.cif
246847	2020-01-15	cif/ Adding structures of 1557041, 1557042, 1557043, 1557044 via cif-deposit CGI script.	1557043.cif