Crystallography Open Database

Information card for entry 2243429

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Coordinates	2243429.cif
Structure factors	2243429.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Aqua(<i>tert</i>-butylcyanamidato)(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium(I)‒(<i>tert</i>-butylcyanamidato)(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium(I)‒<i>N</i>,<i>N</i>'-di-<i>tert</i>-butylcarbodiimide (1/1/1)
Formula	C43 H88 K2 N6 O14
Calculated formula	C43 H88 K2 N6 O14
SMILES	[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([OH2])N=C=NC(C)(C)C.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)N=C=NC(C)(C)C.O=C(NC(C)(C)C)NC(C)(C)C
Title of publication	Reductive cleavage of <i>N</i>,<i>N</i>'-di-<i>tert</i>-butylcarbodiimide generates <i>tert</i>-butylcyanamide ligands, (Me~3~CNCN)^{-^}, that bind potassium both end-on and side-on in the same single crystal
Authors of publication	Chung, Amanda B.; Ziller, Joseph W.; Evans, William J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	7
Pages of publication	1047 - 1050
a	21.1326 ± 0.001 Å
b	8.547 ± 0.0004 Å
c	29.9188 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	5403.9 ± 0.4 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0649
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	Yes

Version history

Revision	Date	Message	Files
253057 (current)	2020-06-10	cif/ hkl/ Adding structures of 2243429 via cif-deposit CGI script.	2243429.cif 2243429.hkl