Crystallography Open Database

Information card for entry 4514222

Preview

Coordinates	4514222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 N8 O4
Calculated formula	C36 H32 N8 O4
Title of publication	Rhodium-Catalyzed Azide‒Alkyne Cycloaddition of Internal Ynamides: Regioselective Assembly of 5-Amino-Triazoles under Mild Conditions
Authors of publication	Liao, Yun; Lu, Qianqian; Chen, Gui; Yu, Yinghua; Li, Chunsen; Huang, Xueliang
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	11
Pages of publication	7529
a	5.7087 ± 0.0015 Å
b	16.28 ± 0.004 Å
c	17.073 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1586.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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