Crystallography Open Database

Information card for entry 2311661

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Structure parameters

Formula	C23 H22 N2 O2
Calculated formula	C23 H22 N2 O2
SMILES	c1(cc(c(C)cc1)/N=C/c1c(O)ccc(c1)C)/N=C/c1c(O)ccc(C)c1
Title of publication	The trimorphic structure of N,N'-bis(5-methylsalicylidene)-4-methyl-1,3-phenylenediamine.
Authors of publication	Kaczmarek, Małgorzata T; Kubicki, Maciej
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2014
Journal volume	70
Journal issue	Pt 5
Pages of publication	792 - 800
a	21.694 ± 0.003 Å
b	12.599 ± 0.002 Å
c	21.236 ± 0.003 Å
α	90°
β	93.38 ± 0.02°
γ	90°
Cell volume	5794.2 ± 1.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1434
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.1887
Weighted residual factors for all reflections included in the refinement	0.2195
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311661.cif
246072	2019-12-26	cif/ Adding structures of 2311660, 2311661, 2311662 via cif-deposit CGI script.	2311661.cif