Crystallography Open Database

Information card for entry 4079784

Preview

Coordinates	4079784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 B8 Fe
Calculated formula	C18 H22 B8 Fe
SMILES	[Fe]12345678([BH]9%10%11[CH]%12%132[BH]2%14%15[C]%16%17%18(c%19c%20ccccc%20ccc%19)[BH]%10%13%14[BH]%10%11%17[BH]%1139[CH]391[BH]4%122[BH]%15%163[BH]%18%10%119)[cH]1[cH]5[cH]6[cH]8[cH]71
Title of publication	Three Isomers of Aryl-Substituted Twelve-Vertex Ferratricarbollides
Authors of publication	Bakardjiev, Mario; Štíbr, Bohumil; Holub, Josef; Grüner, Bohumír; Padělková, Zdeňka; Růžička, Aleš
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	2
Pages of publication	377
a	9.083 ± 0.0008 Å
b	11.142 ± 0.0008 Å
c	17.8301 ± 0.001 Å
α	90°
β	95.857 ± 0.007°
γ	90°
Cell volume	1795 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
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	0.0607
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
178686 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/97.	4079784.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079784.cif
72793	2013-01-30	cif/ Adding structures of 4079784 via cif-deposit CGI script.	4079784.cif