Crystallography Open Database

Information card for entry 4325128

Preview

Coordinates	4325128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24 B Mn O3
Calculated formula	C36 H24 B Mn O3
SMILES	[Mn]1234(C#[O])(C#[O])(C#[O])[c]5(B6C(=C(C(=C6c6ccccc6)c6ccccc6)c6ccccc6)c6ccccc6)[cH]1[cH]2[cH]3[cH]45
Title of publication	Synthesis and Coordination Chemistry of 1-Cymantrenyl-2,3,4,5-tetraphenylborole
Authors of publication	Holger Braunschweig; Alexander Damme; Daniela Gamon; Thomas Kupfer; Krzysztof Radacki
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4250 - 4252
a	30.525 ± 0.003 Å
b	13.4117 ± 0.0012 Å
c	18.4862 ± 0.0016 Å
α	90°
β	117.93 ± 0.002°
γ	90°
Cell volume	6686.6 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
179354 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/51.	4325128.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325128.cif
43580	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325128 via cif-deposit CGI script.	4325128.cif