Crystallography Open Database

Information card for entry 7135938

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Coordinates	7135938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.38 H16.38 Cl1.12 F6 N4
Calculated formula	C24 H16 F6 N4
Title of publication	Cu-Catalyzed Interrupted [3 + 2] Cycloaddition of Trifluoroacetonitrile Imines with Terminal Alkynes: Facile Access to Diverse Tetrasubstituted 3-Trifluoromethyl Pyrazoles
Authors of publication	Yu, Xiaowen; Kong, Weiguang; Fan, Feifei; Huang, Yanfan; Shi, Shukui; Xie, Huanping; Sheng, Heyun; Li, Ting
Journal of publication	Chemical Communications
Year of publication	2026
a	9.7678 ± 0.0002 Å
b	12.11 ± 0.0002 Å
c	13.3203 ± 0.0002 Å
α	63.421 ± 0.001°
β	69.003 ± 0.001°
γ	77.557 ± 0.001°
Cell volume	1312.68 ± 0.04 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 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	0.0834
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.2444
Weighted residual factors for all reflections included in the refinement	0.2544
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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