Crystallography Open Database

Information card for entry 7060090

Preview

Coordinates	7060090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N3 Se2
Calculated formula	C17 H16 N3 Se2
Title of publication	Chalcogen bonding interactions in chelating, chiral bis(selenocyanates)
Authors of publication	Huynh, Huu-Tri; Jeannin, Olivier; Aubert, Emmanuel; Espinosa, Enrique; Fourmigué, Marc
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	1
Pages of publication	76 - 84
a	7.1221 ± 0.0004 Å
b	28.6165 ± 0.0013 Å
c	8.66 ± 0.0005 Å
α	90°
β	105.763 ± 0.002°
γ	90°
Cell volume	1698.62 ± 0.16 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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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