Crystallography Open Database

Information card for entry 7054276

Preview

Coordinates	7054276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Br2 N2 O2
Calculated formula	C13 H15 Br2 N2 O2
SMILES	Brc1ccc(C2=N(=O)C(C([N]2=O)(C)C)(C)C)cc1Br
Title of publication	Nitronyl and imino nitroxide free radicals as precursors of magnetic phthalocyanine and porphyrin building blocks
Authors of publication	Önal, Emel; Yerli, Yusuf; Cosut, Bunyemin; Pilet, Guillaume; Ahsen, Vefa; Luneau, Dominique; Hirel, Catherine
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	9
Pages of publication	4440
a	7.3552 ± 0.0005 Å
b	18.8781 ± 0.0008 Å
c	21.2531 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2951 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
180096 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/42.	7054276.cif
123499	2014-09-08	cif/ Updating files of 7054276, 7054277, 7054278, 7054279 Original log message: Adding full bibliography for 7054276--7054279.cif.	7054276.cif
117990	2014-06-23	cif/ Adding structures of 7054276, 7054277, 7054278, 7054279 via cif-deposit CGI script.	7054276.cif