Crystallography Open Database

Information card for entry 4026585

Preview

Coordinates	4026585.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	12,12-Dibromo-7-methylenetetracyclo[6.3.1.0^1,8^.0^2,6^]dodec- 2(6)-ene
Formula	C13 H14 Br2
Calculated formula	C13 H14 Br2
SMILES	BrC1(Br)C23C1(C(C1CCCC2=1)=C)CCC3
Title of publication	Quest for Even Higher Stabilized Foiled Carbenes
Authors of publication	Kuan-Jen Su; Mirjana Pačar; Jean-Luc Mieusset; Vladimir B. Arion; Udo H. Brinker
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7491 - 7496
a	8.1835 ± 0.0003 Å
b	9.9975 ± 0.0004 Å
c	14.7884 ± 0.0006 Å
α	90°
β	102.036 ± 0.002°
γ	90°
Cell volume	1183.31 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.0625
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
178444 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65.	4026585.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026585.cif
39687	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026585 via cif-deposit CGI script.	4026585.cif