Crystallography Open Database

Information card for entry 2023562

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Structure parameters

Chemical name	2-({[3-<i>tert</i>-Butyl-1-(4-nitrophenyl)-1<i>H</i>-pyrazol-5-yl]imino}methyl)-4-[(4-methylphenyl)diazenyl]phenol
Formula	C27 H26 N6 O3
Calculated formula	C27 H26 N6 O3
Title of publication	Conformation and supramolecular assembly in an azo–azomethine–pyrazole hybrid: crystal structure, Hirshfeld surface and QTAIM analyses
Authors of publication	Murillo, Maria Isabel; Cuenú-Ibargüen, Yahaira; Le Lagadec, Ronan; Cuenú-Cabezas, Fernando; Gómez Castaño, Jovanny Arles
Journal of publication	Acta Crystallographica Section C Structural Chemistry
Year of publication	2026
Journal volume	82
Journal issue	10
a	13.2445 ± 0.0011 Å
b	16.5273 ± 0.0017 Å
c	22.826 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4996.5 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1378
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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