Crystallography Open Database

Information card for entry 7227700

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Coordinates	7227700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H28 F2 Fe2 N8 Se2
Calculated formula	C46 H28 F2 Fe2 N8 Se2
Title of publication	Valence engineering of ionic molecular crystals: monovalent‒divalent phase diagram for biferrocene‒tetracyanoquinodimethane salts
Authors of publication	Mochida, Tomoyuki; Funasako, Yusuke; Akasaka, Takahiro; Uruichi, Mikio; Mori, Hatsumi
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	11
Pages of publication	1449
a	8.7623 ± 0.0009 Å
b	9.125 ± 0.001 Å
c	13.4315 ± 0.0014 Å
α	90.012 ± 0.002°
β	106.064 ± 0.002°
γ	107.409 ± 0.002°
Cell volume	980.68 ± 0.18 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	0.0603
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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