Crystallography Open Database

Information card for entry 4087887

Preview

Coordinates	4087887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 B N7 O W
Calculated formula	C20 H28 B N7 O W
SMILES	[W]123([CH]#[CH]1)(C#[O])(N=CC)[n]1c(cc(n1[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C)C)C
Title of publication	Regioselectivity of Addition to the Azavinylidene Ligand in Tp′W(CO)(η2-HC≡CH)(N═CHMe): Electrophilic Addition versus Oxidation and Radical Coupling
Authors of publication	Beattie, Ross J.; White, Peter S.; Templeton, Joseph L.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	35
Journal issue	1
Pages of publication	32
a	9.9474 ± 0.0006 Å
b	10.1924 ± 0.0006 Å
c	12.0642 ± 0.0008 Å
α	91.531 ± 0.005°
β	104.687 ± 0.004°
γ	108.251 ± 0.004°
Cell volume	1116.15 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237086 (current)	2019-11-24	cif/ Adding structures of 4087887 via cif-deposit CGI script.	4087887.cif