Crystallography Open Database

Information card for entry 4119920

4119919 << 4119920 >> 4119921

Preview

Coordinates	4119920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 Mn O2
Calculated formula	C22 H15 Mn O2
SMILES	[Mn]1234(C#[O])(C#[O])([cH]5[cH]4[cH]3[cH]2[cH]15)=C1C(=C1c1ccccc1)c1ccccc1
Title of publication	Metathesis Reactions of a Manganese Borylene Complex with Polar Heteroatom-Carbon Double Bonds: A Pathway to Previously Inaccessible Carbene Complexes
Authors of publication	Jürgen Bauer; Holger Braunschweig; Alexander Damme; Jose Oscar Carlos; Jimenez-Halla, Thomas Kramer; Krzysztof Radacki; Rong Shang; Eva Siedler; Qing Ye
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8726 - 8734
a	12.0829 ± 0.0005 Å
b	9.4735 ± 0.0003 Å
c	15.2372 ± 0.0006 Å
α	90°
β	109.074 ± 0.002°
γ	90°
Cell volume	1648.4 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0256
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
178970 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/99.	4119920.cif
104557	2014-03-11	cif/ Adding structures of 4119920 via cif-deposit CGI script.	4119920.cif