Crystallography Open Database

Information card for entry 7132238

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Coordinates	7132238.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H45 D12 K N4 Ni O7
Calculated formula	C48 H45 D12 K N4 Ni O7
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	15.3214 ± 0.0001 Å
b	11.9352 ± 0.0001 Å
c	25.5908 ± 0.0001 Å
α	90°
β	94.516 ± 0.001°
γ	90°
Cell volume	4665.11 ± 0.05 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 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	0.0347
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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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