Crystallography Open Database

Information card for entry 8107246

Preview

Coordinates	8107246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H53.5 K N5.5 O6
Calculated formula	C28 H53.5 K N5.5 O6
SMILES	C(CNc1c(cccc1)C)[N-]c1c(cccc1)C.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[K]23456([NH3])[NH3].N.N
Title of publication	Crystal structure of (1,4,7,10,13,16-hexaoxacyclooctadecane-κ 6O6)potassium(2-methylphenylamino)ethyl-2-methylphenylamide ammoniate (1/3.5), [K(18-crown-6)](o-CH3C6H4)NH(CH2)2N(o-CH3C6H4) 3.5 NH3, C28H53.5KN5.5O6
Authors of publication	Wallach, Christoph; Klein, Wilhelm; Fässler, Thomas F.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	5
Pages of publication	897 - 901
a	18.7986 ± 0.0012 Å
b	8.3431 ± 0.0006 Å
c	22.4638 ± 0.0016 Å
α	90°
β	100.554 ± 0.005°
γ	90°
Cell volume	3463.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1815
Weighted residual factors for all reflections included in the refinement	0.2226
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8107246.cif
283952	2023-05-23	cif/ Adding structures of 8107246 via cif-deposit CGI script.	8107246.cif