Crystallography Open Database

Information card for entry 2242704

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Structure parameters

Chemical name	Bis{μ-1,3-bis[2-(diphenylphosphanyl)ethyl]-1<i>H</i>-imidazole-κ^2^<i>P</i>:<i>P</i>'}bis[trichloridoiron(III)]
Formula	C62 H62 Cl6 Fe2 N4 P4
Calculated formula	C62 H62 Cl6 Fe2 N4 P4
SMILES	[Fe]1(Cl)(Cl)(Cl)[P](CCn2c[n+](cc2)CC[P]([Fe](Cl)(Cl)(Cl)[P](CCn2c[n+](cc2)CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Crystal structure of [{FeCl~3~}~2~(μ-PC^H^P)~2~] [PC^H^P = 1,3-bis(2-diphenylphosphanylethyl)-3<i>H</i>-imidazol-1-ium] with an unknown solvent
Authors of publication	Stucke, Nadja; Näther, Christian; Tuczek, Felix
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	11
Pages of publication	1686 - 1690
a	13.5685 ± 0.0003 Å
b	11.0227 ± 0.0001 Å
c	24.1575 ± 0.0005 Å
α	90°
β	100.142 ± 0.002°
γ	90°
Cell volume	3556.58 ± 0.11 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
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	0.0392
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
211747 (current)	2018-11-01	cif/ hkl/ Adding structures of 2242704 via cif-deposit CGI script.	2242704.cif 2242704.hkl