Crystallography Open Database

Information card for entry 8104580

Preview

Coordinates	8104580.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(2.2.2-cryptand)-potassium cyclopentadienide
Chemical name	(4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane-κ^8^N~2~,O~6~) potassium cyclopentadienide
Formula	C23 H41 K N2 O6
Calculated formula	C23 H41 K N2 O6
SMILES	[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]4CC[O]5CC8)CC[O]7CC[O]6CC9.[cH-]1cccc1
Title of publication	Crystal structure of (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane-κ 8 N 2, O 6) potassium cyclopentadienide, [K([2.2.2]crypt)]Cp, C23H41KN2O6
Authors of publication	Fischer, Christina; Klein, Wilhelm; Fässler, Thomas F.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1259 - 1261
a	10.9817 ± 0.0006 Å
b	23.833 ± 0.0015 Å
c	9.7379 ± 0.0007 Å
α	90°
β	94.705 ± 0.005°
γ	90°
Cell volume	2540.1 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0682
Goodness-of-fit parameter for all reflections included in the refinement	0.866
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
273064 (current)	2022-02-21	cif/ Adding structures of 8104580 via cif-deposit CGI script.	8104580.cif