Crystallography Open Database

Information card for entry 1546663

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Structure parameters

Common name	(<i>E</i>)-<i>N</i>-(1<i>H</i>-Pyrrol-2-ylmethylidene)-2-{[(<i>E</i>)-(1<i>H</i>-pyrrol-2-ylmethylidene)amino]methyl}aniline
Formula	C17 H16 N4
Calculated formula	C17 H16 N4
SMILES	c1ccc(/C=N/c2ccccc2C/N=C/c2ccc[nH]2)[nH]1
Title of publication	(<i>E</i>)-<i>N</i>-(1<i>H</i>-Pyrrol-2-ylmethylidene)-2-{[(<i>E</i>)-(1<i>H</i>-pyrrol-2-ylmethylidene)amino]methyl}aniline
Authors of publication	Raghuvarman, B.; Gayathri, Jayagopi; Selvan, Kumar Sangeetha; Sugumar, P.; Ponnuswamy, M. N.
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	4
Pages of publication	x170540
a	9.968 ± 0.004 Å
b	15.529 ± 0.006 Å
c	10.119 ± 0.004 Å
α	90°
β	102.558 ± 0.009°
γ	90°
Cell volume	1528.9 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0905
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546663.cif 1546663.hkl
199257	2017-07-25	cif/ hkl/ Adding structures of 1546663 via cif-deposit CGI script.	1546663.cif 1546663.hkl