Crystallography Open Database

Information card for entry 4339508

Preview

Coordinates	4339508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H38 B2 Fe N18
Calculated formula	C60 H38 B2 Fe N18
SMILES	[Fe]1234([n]5c(c(cn5[BH](n5[n]1c(c(c5)C#N)c1ccccc1)n1[n]2cc(C#N)c1c1ccccc1)C#N)c1ccccc1)[n]1c(c(cn1[BH](n1[n]3c(c(c1)C#N)c1ccccc1)n1[n]4cc(C#N)c1c1ccccc1)C#N)c1ccccc1
Title of publication	Sandwich compounds of cyanotrispyrazolylborates: complexation-induced ligand isomerization.
Authors of publication	Zhao, Ningfeng; Van Stipdonk, Michael J.; Bauer, Cary; Campana, Charles; Eichhorn, David M.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	21
Pages of publication	8662 - 8667
a	10.5615 ± 0.0003 Å
b	19.6216 ± 0.0008 Å
c	28.0887 ± 0.0014 Å
α	90°
β	99.535 ± 0.003°
γ	90°
Cell volume	5740.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.2719
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4339508.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4339508.cif
117357	2014-06-14	cif/ Adding structures of 4339506, 4339507, 4339508, 4339509 via cif-deposit CGI script.	4339508.cif