Crystallography Open Database

Information card for entry 4119330

4119329 << 4119330 >> 4119331

Preview

Coordinates	4119330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H25 B Mn2 O4 Pb
Calculated formula	C32 H25 B Mn2 O4 Pb
SMILES	[Pb]([Mn]1234(=[B]=[Mn]5678(C#[O])(C#[O])[cH]9[cH]8[cH]7[cH]6[cH]59)(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Ditopic Ambiphilicity of an Anionic Dimetalloborylene Complex
Authors of publication	Holger Braunschweig; Alexander Damme; Rian D. Dewhurst; Thomas Kramer; Sebastian Östreicher; Krzysztof Radacki; Alfredo Vargas
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	2313 - 2320
a	7.7191 ± 0.0012 Å
b	20.397 ± 0.003 Å
c	18.132 ± 0.002 Å
α	90°
β	101.623 ± 0.006°
γ	90°
Cell volume	2796.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0543
Weighted residual factors for all reflections included in the refinement	0.0584
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
178964 (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 4/11/93.	4119330.cif
103469	2014-03-04	cif/ Adding structures of 4119330 via cif-deposit CGI script.	4119330.cif