Crystallography Open Database

Information card for entry 7064100

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Coordinates	7064100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 N7 Se
Calculated formula	C24 H23 N7 Se
Title of publication	“Anti-electrostatic” (inter-anion) chalcogen bonding interactions
Authors of publication	Yanbaeva, Margarita; Steinke, Tim; Engelage, Elric; Weiss, Robert; Huber, Stefan M.
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	44
Pages of publication	19086 - 19090
a	17.8202 ± 0.0002 Å
b	7.3218 ± 0.0001 Å
c	57.3725 ± 0.0009 Å
α	90°
β	97.864 ± 0.001°
γ	90°
Cell volume	7415.33 ± 0.18 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299.39 ± 0.17 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	0.0759
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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