Crystallography Open Database

Information card for entry 7705347

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Structure parameters

Formula	C21 H17 As O
Calculated formula	C21 H17 As O
SMILES	[As]1(c2ccccc2)C(=Cc2c1cccc2)c1ccc(OC)cc1
Title of publication	2-Arylbenzo[<i>b</i>]arsoles: an experimental and computational study on the relationship between structural and photophysical properties.
Authors of publication	Ishijima, Kosuke; Tanaka, Susumu; Imoto, Hiroaki; Naka, Kensuke
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	44
Pages of publication	15612 - 15621
a	12.064 ± 0.015 Å
b	6.135 ± 0.007 Å
c	12.744 ± 0.016 Å
α	90°
β	114.742 ± 0.012°
γ	90°
Cell volume	856.6 ± 1.8 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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