Crystallography Open Database

Information card for entry 7112749

Preview

Coordinates	7112749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H38 B2 Fe N18 O12
Calculated formula	C12 H38 B2 Fe N18 O12
SMILES	[BH]12n3ccn[n]3[Fe]34([n]5n1ccn5)([n]1n2ccn1)[n]1n([BH](n2ccn[n]32)n2ccn[n]42)ccn1.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	The final unadorned tris(azolyl)borate: finishing what Trofimenko started in 1966
Authors of publication	Brianna C. Hughes; Zheng Lu; David M. Jenkins
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5273
a	15.8445 ± 0.0013 Å
b	15.8445 ± 0.0013 Å
c	10.5951 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	2303.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
180241 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27.	7112749.cif
112062	2014-04-29	cif/ Adding structures of 7112748, 7112749, 7112750, 7112751, 7112752 via cif-deposit CGI script.	7112749.cif