Crystallography Open Database

Information card for entry 7717695

Preview

Coordinates	7717695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 Cl2 Cu N6 O8
Calculated formula	C12 H18 Cl2 Cu N6 O8
Title of publication	Cu(II)-mediated tautomerization for the pyrazole-nitrile coupling reaction.
Authors of publication	Hsieh, Chang-Chih; Chen, Chia-Wei; Chiang, Ming-Hsi; Horng, Yih-Chern
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	4
Pages of publication	1334 - 1342
a	7.8033 ± 0.0005 Å
b	9.4838 ± 0.0006 Å
c	12.8328 ± 0.0008 Å
α	90°
β	107.447 ± 0.004°
γ	90°
Cell volume	906 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7717695.html