Crystallography Open Database

Information card for entry 1548870

Preview

Coordinates	1548870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H59 B Cl N5 O
Calculated formula	C33 H59 B Cl N5 O
SMILES	[Cl-].O1CCCC1.N1(C(N(C(=C1C)C)C(C)C)=[B](=C1N(C(=C(N1C(C)C)C)C)C(C)C)=C=NC1CCCCC1)C(C)C
Title of publication	Striking transformations of the hydroborylene ligand in a HB:\ρightarrow Ni<sup>II</sup> complex with isocyanides and CO.
Authors of publication	Hadlington, T. J.; Szilvási, T; Driess, M.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	9
Pages of publication	2595 - 2600
a	15.6878 ± 0.0002 Å
b	12.3457 ± 0.0001 Å
c	36.8495 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	7136.9 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1842
Weighted residual factors for all reflections included in the refinement	0.1974
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228798 (current)	2019-11-17	cif/ Updating files of 1548865, 1548866, 1548867, 1548868, 1548869, 1548870, 1548871 Original log message: Adding full bibliography for 1548865--1548871.cif.	1548870.cif
206216	2018-02-06	cif/ Adding structures of 1548865, 1548866, 1548867, 1548868, 1548869, 1548870, 1548871 via cif-deposit CGI script.	1548870.cif