Crystallography Open Database

Information card for entry 7112039

7112038 << 7112039 >> 7112040

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Coordinates	7112039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H60 Fe4 N12 Ni3 S16
Calculated formula	C76 H60 Fe4 N12 Ni3 S16
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)SC(C)C)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)SC(C)C.N#CC1=C(S[Ni]2(S1)SC(=C(S2)C#N)C#N)C#N.N#CC1=C(S[Ni]2(S1)SC(=C(S2)C#N)C#N)C#N.[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)SC(C)C)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)SC(C)C.N#CC1=C(S[Ni]2(S1)SC(=C(S2)C#N)C#N)C#N
Title of publication	Biferrocenium salts with magnetite-like mixed-valence iron: coexistence of Fe3+ and Fe2.5+ in the crystal
Authors of publication	Tomoyuki Mochida; Eri Nagabuchi; Masashi Takahashi; Hatsumi Mori
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2481
a	10.4988 ± 0.0014 Å
b	12.0318 ± 0.0016 Å
c	17.227 ± 0.002 Å
α	95.436 ± 0.003°
β	92.971 ± 0.003°
γ	103.641 ± 0.003°
Cell volume	2099 ± 0.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0827
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1317
Weighted residual factors for all reflections included in the refinement	0.1454
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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