Crystallography Open Database

Information card for entry 4325130

Preview

Coordinates	4325130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H38 B Cl4 Mn N2 O3
Calculated formula	C45 H38 B Cl4 Mn N2 O3
SMILES	[Mn]1234(C#[O])(C#[O])(C#[O])[c]5([cH]4[cH]3[cH]2[cH]15)[B]1(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[n]1ccc(N(C)C)cc1.C(Cl)Cl.C(Cl)Cl
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	12.8066 ± 0.0008 Å
b	16.5528 ± 0.0011 Å
c	19.1934 ± 0.0013 Å
α	90°
β	95.341 ± 0.003°
γ	90°
Cell volume	4051 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0611
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	1.315
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.	4325130.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325130.cif
43582	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325130 via cif-deposit CGI script.	4325130.cif