Crystallography Open Database

Information card for entry 4028457

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Structure parameters

Formula	C13 H9 P S
Calculated formula	C13 H9 P S
Title of publication	Synthetic Tuning of Electronic and Photophysical Properties of 2-Aryl-1,3-Benzothiaphospholes
Authors of publication	Joshua C. Worch; Danielle N. Chirdon; Andrew B. Maurer; Yunyan Qiu; Steven J. Geib; Stefan Bernhard; Kevin J. T. Noonan
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	7462 - 7469
a	5.9362 ± 0.0003 Å
b	7.6173 ± 0.0003 Å
c	23.4584 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1060.74 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.2075
Weighted residual factors for all reflections included in the refinement	0.2114
Goodness-of-fit parameter for all reflections included in the refinement	2.185
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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