Crystallography Open Database

Information card for entry 7059470

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Coordinates	7059470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H7 Cl3 N S Se
Calculated formula	C12 H7 Cl3 N S Se
Title of publication	Non-covalent bridging of bithiophenes through chalcogen bonding grips
Authors of publication	Romito, Deborah; Biot, Nicolas; Babudri, Francesco; Bonifazi, Davide
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	17
Pages of publication	6732 - 6738
a	5.9982 ± 0.0006 Å
b	10.1384 ± 0.0008 Å
c	12.369 ± 0.0012 Å
α	71.952 ± 0.008°
β	82.221 ± 0.008°
γ	73.411 ± 0.008°
Cell volume	684.5 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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