Crystallography Open Database

Information card for entry 7057104

Preview

Coordinates	7057104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 N3 Se3
Calculated formula	C12 H9 N3 Se3
Title of publication	Chalcogen bonding interactions in organic selenocyanates: from cooperativity to chelation
Authors of publication	Jeannin, Olivier; Huynh, Huu-Tri; Riel, Asia Marie S.; Fourmigué, Marc
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	13
Pages of publication	10502
a	5.963 ± 0.0002 Å
b	23.1856 ± 0.0008 Å
c	10.0548 ± 0.0004 Å
α	90°
β	93.046 ± 0.002°
γ	90°
Cell volume	1388.17 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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