Crystallography Open Database

Information card for entry 4513825

Preview

Coordinates	4513825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 B O2 Si
Calculated formula	C28 H33 B O2 Si
SMILES	[Si](c1ccccc1)(/C(=C(c1ccccc1)\B1OC(C(O1)(C)C)(C)C)c1ccccc1)(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	9.8337 ± 0.001 Å
b	11.7927 ± 0.001 Å
c	12.4336 ± 0.0011 Å
α	112.475 ± 0.008°
β	96.966 ± 0.008°
γ	104.18 ± 0.008°
Cell volume	1254 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4513825.cif
177041	2016-02-28	cif/ Adding structures of 4513825 via cif-deposit CGI script.	4513825.cif