Crystallography Open Database

Information card for entry 8107250

Preview

Coordinates	8107250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 Br2 Fe N5 O5
Calculated formula	C18 H20 Br2 Fe N5 O5
SMILES	Brc1c2O[Fe]345(Oc6c(cccc6Br)C=[N]3CC[NH2]4)[NH2]CC[N]5=Cc2ccc1.O=N(=O)[O-]
Title of publication	{2-(((2-aminoethyl)imino)methyl)-6-bromophenolato-κ3 N,N′,O}iron(III) nitrate, C18H20Br2FeN5O5
Authors of publication	Yu, Guojun; Yang, Jiao; Yang, Qiuling; Wu, Qiong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	5
Pages of publication	913 - 915
a	12.4534 ± 0.0003 Å
b	10.8106 ± 0.0003 Å
c	16.0339 ± 0.0004 Å
α	90°
β	94.045 ± 0.001°
γ	90°
Cell volume	2153.25 ± 0.1 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
283956 (current)	2023-05-23	cif/ Adding structures of 8107250 via cif-deposit CGI script.	8107250.cif