Crystallography Open Database

Information card for entry 4119919

4119918 << 4119919 >> 4119920

Preview

Coordinates	4119919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 Mn O2
Calculated formula	C17 H19 Mn O2
SMILES	[Mn]1234(C#[O])(C#[O])([cH]5[cH]1[cH]2[cH]3[cH]45)=C1C2CC3CC1CC(C2)C3
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	6.7387 ± 0.0013 Å
b	9.5344 ± 0.0019 Å
c	12.317 ± 0.003 Å
α	104.2 ± 0.04°
β	102.87 ± 0.03°
γ	104.9 ± 0.03°
Cell volume	706 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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.	4119919.cif
104555	2014-03-11	cif/ Adding structures of 4119919 via cif-deposit CGI script.	4119919.cif