Crystallography Open Database

Information card for entry 2022686

2022685 << 2022686 >> 2022687

Preview

Coordinates	2022686.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1-Bromomercurio-2,3,4,5-tetrabromocyclopentadienyl)(1,2,3,4,5-pentabromocyclopentadienyl)iron(II)
Formula	C10 Br10 Fe Hg
Calculated formula	C10 Br10 Fe Hg
SMILES	[c]12([c]3([c]4([c]5([c]1(Br)[Fe]16782345[c]2([c]1([c]6([c]7([c]82[Hg]Br)Br)Br)Br)Br)Br)Br)Br)Br
Title of publication	Isolation and crystal and molecular structures of [(C5H2Br3)2Fe], [(C5HBr4)2Fe] and [(C5Br5)(C5Br4HgBr)Fe]
Authors of publication	Blockhaus, Tobias; Sünkel, Karlheinz
Journal of publication	Acta Crystallographica Section C Structural Chemistry
Year of publication	2022
Journal volume	78
Journal issue	11
a	8.9784 ± 0.0003 Å
b	14.0971 ± 0.0004 Å
c	15.8485 ± 0.0004 Å
α	90°
β	90.689 ± 0.001°
γ	90°
Cell volume	2005.79 ± 0.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
278580 (current)	2022-10-14	cif/ hkl/ Adding structures of 2022684, 2022685, 2022686 via cif-deposit CGI script.	2022686.cif