Crystallography Open Database

Information card for entry 1545382

Preview

Coordinates	1545382.cif
Structure factors	1545382.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>trans</i>-Bis(<i>N</i>-{2-[2-(3-methyl-1<i>H</i>-pyrazol-5-yl-κ<i>N</i>^2^)acetamido-κ<i>O</i>]phenyl}benzamide)bis(perchlorato-κ<i>O</i>)copper(II)
Formula	C38 H36 Cl2 Cu N8 O12
Calculated formula	C38 H36 Cl2 Cu N8 O12
SMILES	[Cu]12([O]=C(Nc3ccccc3NC(=O)c3ccccc3)Cc3[n]1[nH]c(c3)C)(OCl(=O)(=O)=O)([O]=C(Nc1ccccc1NC(=O)c1ccccc1)Cc1[n]2[nH]c(C)c1)OCl(=O)(=O)=O
Title of publication	<i>trans</i>-Bis(<i>N</i>-{2-[2-(3-methyl-1<i>H</i>-pyrazol-5-yl-κ<i>N</i>^2^)acetamido-κ<i>O</i>]phenyl}benzamide)bis(perchlorato-κ<i>O</i>)copper(II)
Authors of publication	Chkirate, Karim; Sebbar, Nada Kheira; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T.
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	2
Pages of publication	x170285
a	8.6572 ± 0.0002 Å
b	8.8108 ± 0.0002 Å
c	14.2054 ± 0.0003 Å
α	79.406 ± 0.001°
β	86.24 ± 0.001°
γ	67.895 ± 0.001°
Cell volume	986.78 ± 0.04 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
192767 (current)	2017-03-02	cif/ hkl/ Adding structures of 1545382 via cif-deposit CGI script.	1545382.cif 1545382.hkl