Crystallography Open Database

Information card for entry 1556519

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Coordinates	1556519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H22 Fe N8 Ni O2 S4
Calculated formula	C40 H22 Fe N8 Ni O2 S4
SMILES	[Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[Fe]1234(Oc5ccccc5C=[N]1c1cccc5c1[n]2ccc5)Oc1ccccc1C=[N]3c1cccc2c1[n]4ccc2
Title of publication	Spin-Singlet Transition in the Magnetic Hybrid Compound from a Spin-Crossover Fe(III) Cation and pi-Radical Anion
Authors of publication	Takahashi, K.; Sakurai, T.; Zhang, W.-M.; Okubo, S.; Ohta, H.; Yamamoto, T.; Einaga, Y.; Mori, H.
Journal of publication	Inorganics
Year of publication	2017
Journal volume	5
Pages of publication	54
a	11.5777 ± 0.0007 Å
b	13.6154 ± 0.0004 Å
c	13.9687 ± 0.0011 Å
α	66.134 ± 0.008°
β	84.758 ± 0.012°
γ	65.272 ± 0.009°
Cell volume	1821 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0567
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245007 (current)	2019-12-12	cif/ Adding structures of 1556519 via cif-deposit CGI script.	1556519.cif