Crystallography Open Database

Information card for entry 7057106

Preview

Coordinates	7057106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N3 Se3
Calculated formula	C15 H15 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	18.8209 ± 0.0009 Å
b	10.1135 ± 0.0005 Å
c	17.9834 ± 0.0007 Å
α	90°
β	99.039 ± 0.002°
γ	90°
Cell volume	3380.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	0.891
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7057106.html