Crystallography Open Database

Information card for entry 7228768

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Coordinates	7228768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 Fe I2
Calculated formula	C12 H10 Fe I2
SMILES	IC#CI.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Self-assembly of conducting cocrystals via iodine—-π(Cp) interactions
Authors of publication	Torubaev, Yury; Lyssenko, Konstantin A.; Barzilovich, Petro Yu.; Mobin, Shaikh M.; Singh, Ajeet; Saratov, George A.; Mathur, Pradeep
Journal of publication	CrystEngComm
Year of publication	2017
a	20.4752 ± 0.0009 Å
b	7.4221 ± 0.0003 Å
c	18.223 ± 0.0008 Å
α	90°
β	111.102 ± 0.0007°
γ	90°
Cell volume	2583.62 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0204
Residual factor for significantly intense reflections	0.0192
Weighted residual factors for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.0468
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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