Crystallography Open Database

Information card for entry 4508064

Preview

Coordinates	4508064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 F4 I2 N O3
Calculated formula	C22 H22 F4 I2 N O3
SMILES	c1(c(c(c(c(c1F)F)I)F)F)I.c1ccccc1C(=O)OC1CC(C)(C)[N](C(C)(C)C1)=O
Title of publication	Modulating Crystal Packing and Magnetic Properties of Nitroxide Free Radicals by Halogen Bonding
Authors of publication	Pang, Xue; Zhao, Xiao Ran; Wang, Hui; Sun, Hao-Ling; Jin, Wei Jun
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3739
a	20.4065 ± 0.0014 Å
b	6.3085 ± 0.0004 Å
c	19.1306 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2462.8 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.0544
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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