Crystallography Open Database

Information card for entry 4115759

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Structure parameters

Chemical name	(E)-3,3',4,4'-tetramethylazobenzene
Formula	C16 H18 N2
Calculated formula	C16 H18 N2
SMILES	c1(cc(c(cc1)C)C)/N=N/c1cc(c(cc1)C)C
Title of publication	Invisible but Common Motion in Organic Crystals: A Pedal Motion in Stilbenes and Azobenzenes
Authors of publication	Jun Harada; Keiichiro Ogawa
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	10884 - 10888
a	6.8127 ± 0.0007 Å
b	7.1529 ± 0.0007 Å
c	7.6903 ± 0.0008 Å
α	67.508 ± 0.002°
β	74.153 ± 0.002°
γ	79.857 ± 0.002°
Cell volume	332 ± 0.06 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	4115759.cif
178928	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 4/11/57.	4115759.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115759.cif
69483	2012-12-18	cif/ Adding structures of 4115759 via cif-deposit CGI script.	4115759.cif