Crystallography Open Database

Information card for entry 7717944

Preview

Coordinates	7717944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H112 K2 N6 O2
Calculated formula	C94 H112 K2 N6 O2
Title of publication	Low-coordinate potassium alkoxide – an efficient trap for arenes: the role of ηn non-covalent bonding in substrate activation for C–H bond metalation
Authors of publication	Selikhov, Alexander N.; Nelyubina, Yulia V.; Aysin, Rinat R.; Trifonov, Alexander A.
Journal of publication	Dalton Transactions
Year of publication	2025
Journal volume	54
Journal issue	11
Pages of publication	4503 - 4517
a	12.1208 ± 0.0005 Å
b	13.8895 ± 0.0005 Å
c	13.9198 ± 0.0005 Å
α	118.07 ± 0.002°
β	103.177 ± 0.002°
γ	94.963 ± 0.002°
Cell volume	1961.45 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0661
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300975 (current)	2025-07-06	cif/ Updating files of 7717941, 7717942, 7717943, 7717944, 7717945, 7717946, 7717947, 7717948 Original log message: Adding full bibliography for 7717941--7717948.cif.	7717944.cif
297511	2025-01-29	cif/ Adding structures of 7717941, 7717942, 7717943, 7717944, 7717945, 7717946, 7717947, 7717948 via cif-deposit CGI script.	7717944.cif