Crystallography Open Database

Information card for entry 7710132

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Coordinates	7710132.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ME 114 imida_200K
Chemical name	Synthesis of [Au(4-ethynyl-7-(4-nonylphenyl)benzo[c][1,2,5]thiadiazole) (1,3-diethyl-1H-benzo[d]imidazol-3-ium)]
Formula	C34 H39 Au N4 S
Calculated formula	C34 H39 Au N4 S
SMILES	[Au](C#Cc1ccc(c2c1nsn2)c1ccc(cc1)CCCCCCCCC)=C1N(c2ccccc2N1CC)CC
Title of publication	Highly emissive supramolecular gold(I)-BTD materials
Authors of publication	Pinto, Andrea; Echeverri, Marcelo; Gomez-Lor, Berta; Rodriguez, Laura
Journal of publication	Dalton Transactions
Year of publication	2022
a	9.4798 ± 0.0003 Å
b	12.6101 ± 0.0003 Å
c	14.3603 ± 0.0004 Å
α	97.641 ± 0.001°
β	100.288 ± 0.002°
γ	109.955 ± 0.001°
Cell volume	1552.35 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0157
Residual factor for significantly intense reflections	0.0138
Weighted residual factors for significantly intense reflections	0.035
Weighted residual factors for all reflections included in the refinement	0.0356
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
274728 (current)	2022-04-28	cif/ Adding structures of 7710132, 7710133 via cif-deposit CGI script.	7710132.cif