Crystallography Open Database

Information card for entry 4346858

Preview

Coordinates	4346858.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(hexamethylpentalenyl)diiron
Formula	C28 H36 Fe2
Calculated formula	C28 H36 Fe2
SMILES	[c]12([c]3([c]4([c]567[c]892[Fe]2%10%11%12%131345[c]1([c]2([c]%10([c]23%11[c]4%121[c]1([c]5([c]2(C)[Fe]2%1079%133415[c]6([c]2([c]8%10C)C)C)C)C)C)C)C)C)C)C
Title of publication	Synthesis, Structure, and Bonding for Bis(permethylpentalene)diiron.
Authors of publication	Binding, Samantha C.; Green, Jennifer C.; Myers, William K.; O'Hare, Dermot
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	24
Pages of publication	11935 - 11940
a	7.4869 ± 0.0009 Å
b	8.8283 ± 0.0007 Å
c	9.8294 ± 0.001 Å
α	64.567 ± 0.009°
β	77.215 ± 0.009°
γ	76.436 ± 0.008°
Cell volume	564.96 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for all reflections	0.1507
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	0.9995
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
232025 (current)	2019-11-23	cif/ Adding structures of 4346858 via cif-deposit CGI script.	4346858.cif