Crystallography Open Database

Information card for entry 7227696

Preview

Coordinates	7227696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H30 F4 Fe2 N8
Calculated formula	C48 H30 F4 Fe2 N8
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	8.7951 ± 0.0013 Å
b	9.1673 ± 0.0013 Å
c	13.4002 ± 0.0018 Å
α	92.358 ± 0.012°
β	104.633 ± 0.012°
γ	109.317 ± 0.011°
Cell volume	977.3 ± 0.3 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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