Crystallography Open Database

Information card for entry 7153911

Preview

Coordinates	7153911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 Br N4
Calculated formula	C28 H24 Br N4
SMILES	[Br-].[nH]1c(c2ccccc2)c([n+]2ccn(c2)Cc2ccccc2)c(c2ccccc2)c1.N#CC
Title of publication	A simple approach to pyrrolylimidazole derivatives by azirine ring expansion with imidazolium ylides.
Authors of publication	Khlebnikov, Alexander F.; Tomashenko, Olesya A.; Funt, Liya D.; Novikov, Mikhail S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	34
Pages of publication	6598 - 6609
a	9.1221 ± 0.0002 Å
b	10.9612 ± 0.0003 Å
c	12.8679 ± 0.0003 Å
α	71.798 ± 0.002°
β	79.244 ± 0.002°
γ	88.953 ± 0.002°
Cell volume	1199.69 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0607
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180325 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/39.	7153911.cif
121756	2014-08-08	cif/ Updating files of 7153910, 7153911, 7153912 Original log message: Adding full bibliography for 7153910--7153912.cif.	7153911.cif
117777	2014-06-17	cif/ Adding structures of 7153910, 7153911, 7153912 via cif-deposit CGI script.	7153911.cif