Crystallography Open Database

Information card for entry 7112078

7112077 << 7112078 >> 7112079

Preview

Coordinates	7112078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H152 K2 N6 O12
Calculated formula	C102 H152 K2 N6 O12
Title of publication	'Janus-type' organopotassium chemistry observed in deprotonation of mesoionic imidazolium aminides and amino N-heterocyclic carbenes: coordination and organometallic polymers
Authors of publication	Andreas A. Danopoulos; Pierre Braunstein
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3055
a	20.9918 ± 0.0006 Å
b	20.793 ± 0.0005 Å
c	23.169 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	10112.9 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1389
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1645
Weighted residual factors for all reflections included in the refinement	0.209
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112078.cif
180234	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112078.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112078.cif
104430	2014-03-11	cif/ Adding structures of 7112075, 7112076, 7112077, 7112078, 7112079, 7112080, 7112081 via cif-deposit CGI script.	7112078.cif