Crystallography Open Database

Information card for entry 2020819

2020818 << 2020819 >> 2020820

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Structure parameters

Chemical name	Bis(1,1'-dimethyl-4,4'-bipyridine-1,1'-diium) hexacyanidoferrate(II) octahydrate
Formula	C30 H44 Fe N10 O8
Calculated formula	C30 H44 Fe N10 O8
SMILES	[Fe](C#N)(C#N)(C#N)(C#N)(C#N)C#N.O.O.O.O.O.O.O.O.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C
Title of publication	A charge-transfer salt composed of methyl viologen and hexacyanidoferrate(II)
Authors of publication	Tanaka, Rikako; Matsushita, Nobuyuki
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	6
Pages of publication	476 - 480
a	8.73056 ± 0.00018 Å
b	11.7379 ± 0.0003 Å
c	17.619 ± 0.0007 Å
α	90°
β	102.142 ± 0.0008°
γ	90°
Cell volume	1765.17 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199100 (current)	2017-07-25	cif/ hkl/ Adding structures of 2020819 via cif-deposit CGI script.	2020819.cif 2020819.hkl