Crystallography Open Database

Information card for entry 1507115

Preview

Coordinates	1507115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H19 Br4 N2 O2
Calculated formula	C27 H20 Br4 N2 O2
SMILES	BrC(=C1[C@H](O)[C@@H](C=CC1=C(Br)Br)c1ccc(OC)cc1)Br.c12nc3c(cccc3)nc1cccc2.BrC(=C1[C@@H](O)[C@H](C=CC1=C(Br)Br)c1ccc(OC)cc1)Br.c12nc3c(cccc3)nc1cccc2
Title of publication	Tetrabromobutatriene: completing the perhalocumulene series.
Authors of publication	Liu, Pei-Hua; Li, Lei; Webb, Jeffrey A.; Zhang, Yi; Goroff, Nancy S.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	13
Pages of publication	2081 - 2083
a	8.6234 ± 0.001 Å
b	12.866 ± 0.0015 Å
c	13.3868 ± 0.0016 Å
α	71.469 ± 0.002°
β	74.489 ± 0.002°
γ	71.885 ± 0.002°
Cell volume	1314.8 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1098
Residual factor for significantly intense reflections	0.0969
Weighted residual factors for significantly intense reflections	0.2294
Weighted residual factors for all reflections included in the refinement	0.2455
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507115.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507115.cif
51687	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507115 via cif-deposit CGI script.	1507115.cif