Crystallography Open Database

Information card for entry 4119922

4119921 << 4119922 >> 4119923

Preview

Coordinates	4119922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H36 B Fe O4 P
Calculated formula	C26 H36 B Fe O4 P
SMILES	[Fe]1([P](C)(C)C)(C#[O])(B(OC21C1CC3CC2CC(C1)C3)c1c(c(cc(c1C)C)C)C)(C#[O])C#[O]
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	15.2691 ± 0.0004 Å
b	14.7958 ± 0.0004 Å
c	45.4046 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	10257.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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.	4119922.cif
104561	2014-03-11	cif/ Adding structures of 4119922 via cif-deposit CGI script.	4119922.cif