Crystallography Open Database

Information card for entry 7039675

Preview

Coordinates	7039675.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H49 Au Cl4 F3 N2 O3 P S
Calculated formula	C42 H49 Au Cl4 F3 N2 O3 P S
SMILES	[Au](Cl)=C1N(c2c(cccc2C(C)C)C(C)C)C([P+](c2ccccc2)(C)c2ccccc2)=C(Cl)N1c1c(cccc1C(C)C)C(C)C.ClCCl.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Cationic 5-phosphonio-substituted N-heterocyclic carbenes.
Authors of publication	Schwedtmann, Kai; Schoemaker, Robin; Hennersdorf, Felix; Bauzá, Antonio; Frontera, Antonio; Weiss, Robert; Weigand, Jan J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	28
Pages of publication	11384 - 11396
a	12.2965 ± 0.0003 Å
b	28.6164 ± 0.0008 Å
c	12.7029 ± 0.0004 Å
α	90°
β	91.453 ± 0.002°
γ	90°
Cell volume	4468.5 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
185501 (current)	2016-08-07	cif/ Updating files of 7039669, 7039670, 7039671, 7039672, 7039673, 7039674, 7039675, 7039676, 7039677, 7039678, 7039679, 7039680, 7039681, 7039682 Original log message: Adding full bibliography for 7039669--7039682.cif.	7039675.cif
183925	2016-06-25	cif/ Adding structures of 7039669, 7039670, 7039671, 7039672, 7039673, 7039674, 7039675, 7039676, 7039677, 7039678, 7039679, 7039680, 7039681, 7039682 via cif-deposit CGI script.	7039675.cif