Crystallography Open Database

Information card for entry 7058306

Preview

Coordinates	7058306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 F5 N4 O3 S Se2
Calculated formula	C15 H9 F5 N4 O3 S Se2
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	7.68 ± 0.004 Å
b	10.671 ± 0.01 Å
c	13.825 ± 0.008 Å
α	95.96 ± 0.1°
β	100.66 ± 0.08°
γ	109.54 ± 0.06°
Cell volume	1032.4 ± 1.4 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.136
Residual factor for significantly intense reflections	0.0883
Weighted residual factors for significantly intense reflections	0.1942
Weighted residual factors for all reflections included in the refinement	0.2546
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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