Crystallography Open Database

Information card for entry 1508055

Preview

Coordinates	1508055.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,4-dihydro-1H-[1,3,2]diazasiline 2-oxide, 1,3-bis[2,6-bis(1-methylethyl)phenyl]-2- [1,3-dihydro-4,5-dimethyl-1,3-bis(1-methylethyl)-2H- imidazol-2-ylidene]-4-methyl-6-methylene-
Formula	C40 H60 N4 O2 Si
Calculated formula	C40 H60 N4 O2 Si
SMILES	[Si]1(=O)([O]=C2N(C(=C(N2C(C)C)C)C)C(C)C)N(C(=C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	From silicon(II)-based dioxygen activation to adducts of elusive dioxasiliranes and sila-ureas stable at room temperature.
Authors of publication	Xiong, Yun; Yao, Shenglai; Müller, Robert; Kaupp, Martin; Driess, Matthias
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	7
Pages of publication	577 - 580
a	12.1047 ± 0.0003 Å
b	16.482 ± 0.0006 Å
c	19.5115 ± 0.0006 Å
α	90°
β	94.666 ± 0.003°
γ	90°
Cell volume	3879.8 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.1256
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508055.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508055.cif
62601	2012-07-09	cif/ Adding structures of 1508055 via cif-deposit CGI script.	1508055.cif