Crystallography Open Database

Information card for entry 4003622

Preview

Coordinates	4003622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H45 Au N2
Calculated formula	C36 H45 Au N2
SMILES	[Au](n1c2ccccc2c2ccccc12)=C1N([C@@]2(CC[C@]1([C@@H](C2)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C.[Au](n1c2ccccc2c2ccccc12)=C1N([C@]2(CC[C@@]1([C@H](C2)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Mono- versus Bicyclic Carbene Metal Amide Photoemitters: Which Design Leads to the Best Performance?
Authors of publication	Chotard, Florian; Sivchik, Vasily; Linnolahti, Mikko; Bochmann, Manfred; Romanov, Alexander S.
Journal of publication	Chemistry of Materials
Year of publication	2020
a	31.0559 ± 0.0006 Å
b	13.3859 ± 0.0002 Å
c	16.9937 ± 0.0003 Å
α	90°
β	103.148 ± 0.002°
γ	90°
Cell volume	6879.3 ± 0.2 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
254123 (current)	2020-07-09	cif/ Adding structures of 4003615, 4003616, 4003617, 4003618, 4003619, 4003620, 4003621, 4003622 via cif-deposit CGI script.	4003622.cif