Crystallography Open Database

Information card for entry 7120087

7120086 << 7120087 >> 7120088

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Structure parameters

Formula	C40 H25 F3 Fe I4 N5 O2
Calculated formula	C40 H25 F3 Fe I4 N5 O2
SMILES	Ic1c(F)c(I)c(F)c(I)c1F.[I-].[Fe]1234(Oc5ccccc5C=[N]1c1c5[n]2cccc5ccc1)Oc1c(cccc1)C=[N]4c1c2[n]3cccc2ccc1.N#CC
Title of publication	Spin-state modulation of molecular Fe(III) complexes via inclusion in halogen-bonded supramolecular networks.
Authors of publication	Jeon, Ie-Rang; Jeannin, Olivier; Clérac, Rodolphe; Rouzières, Mathieu; Fourmigué, Marc
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	36
Pages of publication	4989 - 4992
a	12.036 ± 0.006 Å
b	12.136 ± 0.006 Å
c	15.462 ± 0.008 Å
α	88.24 ± 0.02°
β	88.46 ± 0.02°
γ	61.525 ± 0.018°
Cell volume	1984.2 ± 1.8 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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