Crystallography Open Database

Information card for entry 4077996

Preview

Coordinates	4077996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H23 Br Sn
Calculated formula	C30 H23 Br Sn
SMILES	[Sn](c1ccc2c3c(ccc(Br)c13)CC2)(c1ccccc1)(c1ccccc1)c1ccccc1
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	16.7705 ± 0.0012 Å
b	17.5056 ± 0.0015 Å
c	16.2008 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4756.2 ± 0.6 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
178668 (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 4/07/79.	4077996.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077996.cif
57663	2012-05-18	cif/ Adding structures of 4077996, 4077997, 4077998, 4077999, 4078000, 4078001, 4078002 via cif-deposit CGI script.	4077996.cif