Crystallography Open Database

Information card for entry 7717693

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Coordinates	7717693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Cl6 Cu N8 O8
Calculated formula	C12 H12 Cl6 Cu N8 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	31.7856 ± 0.0003 Å
b	9.8179 ± 0.0001 Å
c	31.0513 ± 0.0003 Å
α	90°
β	97.695 ± 0.001°
γ	90°
Cell volume	9602.85 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.3696
Weighted residual factors for all reflections included in the refinement	0.377
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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