Crystallography Open Database

Information card for entry 7058298

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Coordinates	7058298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 Br N2 O2 Se
Calculated formula	C23 H17 Br N2 O2 Se
Title of publication	New insight into the chemistry of selenoureas: synthesis and single crystal structural study of diverse derivatives
Authors of publication	Hua, Guoxiong; Du, Junyi; Carpenter-Warren, Cameron L.; Cordes, David B.; Slawin, Alexandra M. Z.; Woollins, J. Derek
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	18
Pages of publication	7035
a	9.5971 ± 0.0006 Å
b	10.5881 ± 0.0007 Å
c	11.4042 ± 0.0007 Å
α	65.702 ± 0.006°
β	79.265 ± 0.006°
γ	87.524 ± 0.007°
Cell volume	1036.98 ± 0.13 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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