Crystallography Open Database

Information card for entry 4120384

4120383 << 4120384 >> 4120385

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Structure parameters

Common name	cis-2
Chemical name	cis-diiodooctafluoroazobenzene
Formula	C12 F8 I2 N2
Calculated formula	C12 F8 I2 N2
SMILES	Fc1c(I)c(c(c(c1F)/N=N/c1c(c(c(c(c1F)F)I)F)F)F)F
Title of publication	Shaping Crystals with Light: Crystal-to-Crystal Isomerization and Photomechanical Effect in Fluorinated Azobenzenes
Authors of publication	Oleksandr S. Bushuyev; Anna Tomberg; Tomislav Friščić; Christopher J. Barrett
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	12556 - 12559
a	24.454 ± 0.002 Å
b	5.3242 ± 0.0005 Å
c	11.8259 ± 0.0011 Å
α	90°
β	109.769 ± 0.001°
γ	90°
Cell volume	1449 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0266
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0541
Weighted residual factors for all reflections included in the refinement	0.0563
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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