Crystallography Open Database

Information card for entry 4026931

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Structure parameters

Formula	C26 H19 Cl N2 O2
Calculated formula	C26 H19 Cl N2 O2
SMILES	Clc1cc(C(=N\c2c(/N=C/c3c(O)cccc3)cccc2)\c2ccccc2)c(O)cc1
Title of publication	Probing the Radialene-Character in Triplesalophen Ligands by Spectroscopic and Structural Analysis
Authors of publication	Carl-Georg Freiherr von Richthofen; Anja Stammler; Hartmut Bögge; Thorsten Glaser
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1435 - 1448
a	8.828 ± 0.0002 Å
b	9.828 ± 0.0002 Å
c	12.638 ± 0.0003 Å
α	87.045 ± 0.0012°
β	70.963 ± 0.0013°
γ	87.291 ± 0.0014°
Cell volume	1034.61 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0804
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	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026931.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026931.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026931.cif
80995	2013-04-12	cif/ Adding structures of 4026931 via cif-deposit CGI script.	4026931.cif