Crystallography Open Database

Information card for entry 7057107

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Coordinates	7057107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N4 O Se3
Calculated formula	C18 H22 N4 O 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	5.9559 ± 0.0005 Å
b	10.0181 ± 0.0008 Å
c	17.6631 ± 0.0013 Å
α	79.153 ± 0.003°
β	82.977 ± 0.003°
γ	84.524 ± 0.003°
Cell volume	1024.47 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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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