Crystallography Open Database

Information card for entry 4034349

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Structure parameters

Formula	C15 H12 I2
Calculated formula	C15 H12 I2
SMILES	Ic1c(I)cc2c(c1)C(C)(C)c1c2cccc1
Title of publication	Arynes and Their Precursors from Arylboronic Acids via Catalytic C-H Silylation.
Authors of publication	Devaraj, Karthik; Ingner, Fredric J. L.; Sollert, Carina; Gates, Paul J.; Orthaber, Andreas; Pilarski, Lukasz T.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	9
Pages of publication	5863 - 5871
a	16.7664 ± 0.0005 Å
b	7.0835 ± 0.0002 Å
c	23.4964 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2790.55 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.0619
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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