Crystallography Open Database

Information card for entry 7225511

Preview

Coordinates	7225511.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Z)-2-(2,3-Dimethylphenyl)-4-((1-(2,3-dimethylphenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl)methylene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
Formula	C25 H26 N4 O2
Calculated formula	C25 H26 N4 O2
SMILES	N1(N=C(/C(=C/c2c(O)n(nc2C)c2c(c(ccc2)C)C)C1=O)C)c1c(c(ccc1)C)C
Title of publication	Straightforward synthesis of diverse dipyrazolylmethane derivatives and their application for fluorescence sensing of Cu2+ions
Authors of publication	Kaliraj, Kaliappan; Xia, Likai; Edison, Thomas Nesakumar Jebakumar Immanuel; Lee, Yong Rok
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	61
Pages of publication	56323
a	9.4901 ± 0.0006 Å
b	11.3584 ± 0.0007 Å
c	20.3272 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2191.1 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1162
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	0.851
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
183449 (current)	2016-06-14	cif/ Adding structures of 7225511 via cif-deposit CGI script.	7225511.cif