Crystallography Open Database

Information card for entry 8105576

Preview

Coordinates	8105576.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane-κ^6^N~2~,O~4~) rubidium 1,2,3,4,5-pentamethyl-cyclopentadienide
Formula	C22 H41 N2 O4 Rb
Calculated formula	C22 H41 N2 O4 Rb
SMILES	[Rb]123456789([O]%10CC[O]1CC[NH]2CC[O]4CC[O]5CC[NH]7CC%10)[c]1([c]8([c]9([c]6([c]31C)C)C)C)C
Title of publication	Crystal structure of [(1,2-η)-1,2,3,4,5-pentamethyl-cyclopenta-2,4-dien-1-yl] (1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-κ6 N 2,O 4) rubidium (I), [Rb(diaza-18-crown-6)]Cp*, C22H41N2O4Rb
Authors of publication	Henneberger, Thomas; Klein, Wilhelm; Fässler, Thomas F.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	165 - 167
a	10.816 ± 0.0009 Å
b	17.7253 ± 0.0016 Å
c	13.2179 ± 0.0012 Å
α	90°
β	93.961 ± 0.008°
γ	90°
Cell volume	2528 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1009
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	0.718
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
276431 (current)	2022-06-30	cif/ Adding structures of 8105576 via cif-deposit CGI script.	8105576.cif