Crystallography Open Database

Information card for entry 7135369

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Coordinates	7135369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 F N2 Ni O S
Calculated formula	C31 H33 F N2 Ni O S
Title of publication	Nickel Catalyzed Cross-Electrophile-Coupling of Thioesters with Alkyl Bromides to Ketones under Mechanochemical Conditions
Authors of publication	Lindenmaier, Ivo H.; Richter, Robert C.; Renz, Liesa; Vochezer, Mattis T.; Schier, Marius; Faßnacht, Pascal; Ströbele, Markus; Fleischer, Ivana
Journal of publication	Chemical Communications
Year of publication	2026
a	11.9419 ± 0.0001 Å
b	12.3816 ± 0.0001 Å
c	18.7832 ± 0.0002 Å
α	90°
β	92.574 ± 0.001°
γ	90°
Cell volume	2774.48 ± 0.04 Å³
Cell temperature	149.99 ± 0.11 K
Ambient diffraction temperature	149.99 ± 0.11 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0252
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0556
Weighted residual factors for all reflections included in the refinement	0.0571
Goodness-of-fit parameter for all reflections included in the refinement	1.0428
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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