Crystallography Open Database

Information card for entry 4104115

Preview

Coordinates	4104115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H29 Br4 Fe N4 O2
Calculated formula	C31 H29 Br4 Fe N4 O2
SMILES	Br[Fe](Br)(Br)[Br-].O=N1=C([N+](=O)C(C1(C)C)(C)C)c1cc2N(c3ccccc3N(c2cc1)c1ccccc1)c1ccccc1
Title of publication	A New Ferrimagnet Based on a Radical-Substituted Radical Cation Salt
Authors of publication	Yuki Masuda; Masato Kuratsu; Shuichi Suzuki; Masatoshi Kozaki; Daisuke Shiomi; Kazunobu Sato; Takeji Takui; Yuko Hosokoshi; Xiao-Zheng Lan; Yuji Miyazaki; Akira Inaba; Keiji Okada
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	4670 - 4673
a	13.8094 ± 0.0009 Å
b	15.6034 ± 0.0008 Å
c	15.091 ± 0.001 Å
α	90°
β	100.736 ± 0.004°
γ	90°
Cell volume	3194.8 ± 0.3 Å³
Cell temperature	93.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4104115.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104115.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104115.cif
28624	2011-10-31	../uploads/cif-deposit/cod/cif Adding structures of 4104115 via cif-deposit CGI script.	4104115.cif