Crystallography Open Database

Information card for entry 7126259

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Structure parameters

Formula	C18 H11 Cr F9 N3 O9 S3
Calculated formula	C18 H11 Cr F9 N3 O9 S3
SMILES	[Cr]12(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]3c(c4[n]2cccc4)cccc3c2[n]1cccc2
Title of publication	A heteroleptic diradical Cr(iii) complex with extended spin delocalization and large intramolecular magnetic exchange.
Authors of publication	Ma, Xiaozhou; Suturina, Elizaveta A.; Rouzières, Mathieu; Wilhelm, Fabrice; Rogalev, Andrei; Clérac, Rodolphe; Dechambenoit, Pierre
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	36
Pages of publication	4906 - 4909
a	13.3872 ± 0.0015 Å
b	13.4166 ± 0.0016 Å
c	15.684 ± 0.0018 Å
α	81.472 ± 0.006°
β	68.974 ± 0.005°
γ	85.355 ± 0.006°
Cell volume	2599.2 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0917
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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