Crystallography Open Database

Information card for entry 4119518

4119517 << 4119518 >> 4119519

Preview

Coordinates	4119518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H72 Au B9 N2 O P2 S
Calculated formula	C55 H72 Au B9 N2 O P2 S
SMILES	[Au]1([P]([C]234[BH]56[BH]789[H][BH]%10%119[BH]9%128[BH]857[BH]526[BH]263[BH]%109([BH]%12852)[C]4%116[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CS(C)=O
Title of publication	N-Heterocyclic Carbene Ligands as Modulators of Luminescence in Three-Coordinate Gold(I) Complexes with Spectacular Quantum Yields
Authors of publication	Renso Visbal; Isaura Ospino; José M. López-de-Luzuriaga; Antonio Laguna; M. Concepción Gimeno
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	4712 - 4715
a	12.464 ± 0.0001 Å
b	21.6176 ± 0.0002 Å
c	20.8186 ± 0.0003 Å
α	90°
β	97.338 ± 0.001°
γ	90°
Cell volume	5563.46 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0249
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.0478
Weighted residual factors for all reflections included in the refinement	0.0496
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178966 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95.	4119518.cif
103676	2014-03-06	cif/ Adding structures of 4119518 via cif-deposit CGI script.	4119518.cif