Crystallography Open Database

Information card for entry 7710982

Preview

Coordinates	7710982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H23 Au N10 O2 S4
Calculated formula	C49 H23 Au N10 O2 S4
SMILES	[Au]123n4c5=C(c6n1c(c1n2c(C(=c2[n]3c(C(=c4cc5)c3ccc(OC)c4c3cc(OC)cc4)cc2)c2ccc(C#N)cc2)c(SC#N)c1SC#N)c(SC#N)c6SC#N)c1ccc(cc1)C#N
Title of publication	NIR-emissive, singlet-oxygen-sensitizing gold tetra(thiocyano)corroles
Authors of publication	Sahu, Kasturi; Angeloni, Sara; Conradie, Jeanet; Villa, Marco; Nayak, Manisha; Ghosh, Abhik; Ceroni, Paola; Kar, Sanjib
Journal of publication	Dalton Transactions
Year of publication	2022
a	52.0552 ± 0.0006 Å
b	51.4324 ± 0.0005 Å
c	7.14602 ± 0.00008 Å
α	90°
β	90°
γ	90°
Cell volume	19132.2 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1601
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
277253 (current)	2022-08-16	cif/ Adding structures of 7710982 via cif-deposit CGI script.	7710982.cif