Crystallography Open Database

Information card for entry 4027403

Preview

Coordinates	4027403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 Br4
Calculated formula	C12 H8 Br4
SMILES	C(=C1[C@@H]2[C@H]3[C@H]4C(=C(Br)Br)[C@@H]2[C@H]2[C@@H]1[C@@H]3[C@@H]42)(Br)Br.C(=C1[C@H]2[C@@H]3[C@@H]4C(=C(Br)Br)[C@H]2[C@@H]2[C@H]1[C@H]3[C@H]42)(Br)Br
Title of publication	Generation and Trapping of a Cage Annulated Vinylidenecarbene and Approaches to Its Cycloalkyne Isomer
Authors of publication	Bichismitha Sahu; Guddeangadi N. Gururaja; Tarun Kumar; Anamitra Chatterjee; Bishwajit Ganguly; Shaikh M. Mobin; Irishi N. N. Namboothiri
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6998 - 7004
a	15.882 ± 0.0016 Å
b	9.5654 ± 0.0007 Å
c	11.5424 ± 0.0012 Å
α	90°
β	132.73 ± 0.1°
γ	90°
Cell volume	1288 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1878
Weighted residual factors for all reflections included in the refinement	0.2069
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	0.7093 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178453 (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 4/02/74.	4027403.cif
81485	2013-04-15	cif/ Adding structures of 4027403 via cif-deposit CGI script.	4027403.cif