Crystallography Open Database

Information card for entry 4086094

Preview

Coordinates	4086094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 Mo N O2 S
Calculated formula	C17 H19 Mo N O2 S
SMILES	[Mo]12345(Sc6[n]1cccc6)(C#[O])(C#[O])[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Direct Conversion of a Si‒C(aryl) Bond to Si‒Heteroatom Bonds in the Reactions of η3-α-Silabenzyl Molybdenum and Tungsten Complexes with 2-Substituted Pyridines
Authors of publication	Kanno, Yuto; Komuro, Takashi; Tobita, Hiromi
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	15
Pages of publication	3699
a	14.0222 ± 0.0009 Å
b	8.879 ± 0.0007 Å
c	13.7537 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1712.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	0.71067 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154734 (current)	2015-09-06	cif/ Updating files of 4086090, 4086091, 4086092, 4086093, 4086094 Original log message: Adding full bibliography for 4086090--4086094.cif.	4086094.cif
152295	2015-07-20	cif/ Adding structures of 4086090, 4086091, 4086092, 4086093, 4086094 via cif-deposit CGI script.	4086094.cif