Crystallography Open Database

Information card for entry 7114630

Preview

Coordinates	7114630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.5 H48 Au Cl F3 N5 O3 S
Calculated formula	C40.5 H48 Au Cl F3 N5 O3 S
Title of publication	Facile synthesis of fluorescent active triazapentalenes through gold-catalyzed triazole-alkyne cyclization
Authors of publication	Rong Cai; Dawei Wang; Yunfeng Chen; Wuming Yan; Natalie R. Geise; Sripadh Sharma; Huiyuan Li; Jeffrey L. Petersen; Minyong Li; Xiaodong Shi
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	7303
a	11.9536 ± 0.0007 Å
b	17.4706 ± 0.0011 Å
c	23.2795 ± 0.0015 Å
α	78.685 ± 0.001°
β	89.654 ± 0.001°
γ	71.448 ± 0.001°
Cell volume	4511.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1435
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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