Crystallography Open Database

Information card for entry 1568349

Preview

Coordinates	1568349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H62 B2 N4 Ni O4
Calculated formula	C42 H62 B2 N4 Ni O4
SMILES	[Ni]1([C](B2Oc3c(O2)cccc3)(CCC)=[C]1(B1Oc2c(O1)cccc2)CCC)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)=C1N(C(C)C)C(=C(N1C(C)C)C)C
Title of publication	Nickel boryl complexes and nickel-catalyzed alkyne borylation.
Authors of publication	Tendera, Lukas; Fantuzzi, Felipe; Marder, Todd B.; Radius, Udo
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	8
Pages of publication	2215 - 2228
a	11.2396 ± 0.0001 Å
b	19.3916 ± 0.0001 Å
c	19.4256 ± 0.0001 Å
α	90°
β	97.714 ± 0.001°
γ	90°
Cell volume	4195.57 ± 0.05 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	6
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	0.0379
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.091
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281345 (current)	2023-03-04	cif/ Updating files of 1568336, 1568337, 1568338, 1568339, 1568340, 1568341, 1568342, 1568343, 1568344, 1568345, 1568346, 1568347, 1568348, 1568349, 1568350, 1568351 Original log message: Adding full bibliography for 1568336--1568351.cif.	1568349.cif
280643	2023-01-28	cif/ Adding structures of 1568336, 1568337, 1568338, 1568339, 1568340, 1568341, 1568342, 1568343, 1568344, 1568345, 1568346, 1568347, 1568348, 1568349, 1568350, 1568351 via cif-deposit CGI script.	1568349.cif