Crystallography Open Database

Information card for entry 7132235

Preview

Coordinates	7132235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H52 B2 D3 N4 Ni O5
Calculated formula	C39 H52 B2 D3 N4 Ni O5
Title of publication	Secondary-Sphere Preorganization Enables Nickel-Catalyzed Nitrile Hydroboration
Authors of publication	Afandiyeva, Medina; Wu, Xijue; Brennessel, William W.; Kadam, Abhishek A.; Kennedy, C. Rose
Journal of publication	Chemical Communications
Year of publication	2023
a	23.6932 ± 0.0001 Å
b	15.819 ± 0.0001 Å
c	21.8753 ± 0.0001 Å
α	90°
β	104.54 ± 0.001°
γ	90°
Cell volume	7936.33 ± 0.08 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7132235.html