Crystallography Open Database

Information card for entry 4513827

Preview

Coordinates	4513827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H47 B N4 O2 Pd Si
Calculated formula	C28 H47 B N4 O2 Pd Si
SMILES	[Pd](B1OC(C(O1)(C)C)(C)C)([Si](c1ccccc1)(C)C)(=C1N(C(=C(N1C)C)C)C)=C1N(C(=C(N1C)C)C)C
Title of publication	(N-Heterocyclic Carbene)2-Pd(0)-Catalyzed Silaboration of Internal and Terminal Alkynes: Scope and Mechanistic Studies
Authors of publication	Ansell, Melvyn B.; Spencer, John; Navarro, Oscar
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	4
Pages of publication	2192
a	12.9381 ± 0.0003 Å
b	17.8318 ± 0.0003 Å
c	14.8311 ± 0.0004 Å
α	90°
β	113.454 ± 0.003°
γ	90°
Cell volume	3138.98 ± 0.14 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0404
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
181411 (current)	2016-04-04	cif/ Updating files of 4513825, 4513826, 4513827 Original log message: Adding full bibliography for 4513825--4513827.cif.	4513827.cif
177043	2016-02-28	cif/ Adding structures of 4513827 via cif-deposit CGI script.	4513827.cif