Crystallography Open Database

Information card for entry 4114332

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Structure parameters

Formula	C29 H53 Cl11 N4
Calculated formula	C29 H53 Cl11 N4
SMILES	[Cl-].[Cl-].ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[NH+](=C1C(NCC(C)(C)C)=CC(=[NH+]CC(C)(C)C)C(NCC(C)(C)C)=C1)CC(C)(C)C
Title of publication	Novel "Potentially Antiaromatic", Acidichromic Quinonediimines with Tunable Delocalization of Their 6π-Electron Subunits
Authors of publication	Olivier Siri; Pierre Braunstein; Marie-Madeleine Rohmer; Marc Bénard; Richard Welter
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13793 - 13803
a	15.0604 ± 0.0002 Å
b	14.9707 ± 0.0003 Å
c	19.7491 ± 0.0003 Å
α	90°
β	108.537 ± 0.001°
γ	90°
Cell volume	4221.71 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.1074
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1992
Weighted residual factors for all reflections included in the refinement	0.2189
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114332.cif
178914	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43.	4114332.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114332.cif
67629	2012-10-01	cif/ Adding structures of 4114332 via cif-deposit CGI script.	4114332.cif