Crystallography Open Database

Information card for entry 4078000

Preview

Coordinates	4078000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H43 Br3 Sn
Calculated formula	C44 H43 Br3 Sn
SMILES	[Sn](c1ccc2c3c(ccc(Br)c13)CC2)(c1ccc2c3c(ccc(Br)c13)CC2)(CCCC)CCCC.Brc1ccc2c3c(cccc13)CC2
Title of publication	Sterically Crowded Tin Acenaphthenes
Authors of publication	Lechner, Marie-Luise; Athukorala Arachchige, Kasun S.; Randall, Rebecca A. M.; Knight, Fergus R.; Bühl, Michael; Slawin, Alexandra M. Z.; Woollins, J. Derek
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	7
Pages of publication	2922
a	7.601 ± 0.003 Å
b	15.347 ± 0.007 Å
c	16.066 ± 0.007 Å
α	102.2 ± 0.011°
β	92.613 ± 0.01°
γ	100.486 ± 0.01°
Cell volume	1794.3 ± 1.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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 significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.1564
Goodness-of-fit parameter for all reflections included in the refinement	1.225
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178669 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/80.	4078000.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078000.cif
57663	2012-05-18	cif/ Adding structures of 4077996, 4077997, 4077998, 4077999, 4078000, 4078001, 4078002 via cif-deposit CGI script.	4078000.cif