Crystallography Open Database

Information card for entry 7061841

Preview

Coordinates	7061841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 N6 O2
Calculated formula	C21 H14 N6 O2
SMILES	n1(nnc2ccccc12)c1nc(nc(n1)Oc1ccccc1)Oc1ccccc1
Title of publication	Visible-emitting Cu(i) complexes with N-functionalized benzotriazole-based ligands
Authors of publication	Castro, Jesús; Ferraro, Valentina; Bortoluzzi, Marco
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	39
Pages of publication	18938 - 18951
a	6.7497 ± 0.0007 Å
b	10.5961 ± 0.001 Å
c	12.9511 ± 0.0013 Å
α	74.696 ± 0.004°
β	82.773 ± 0.004°
γ	81.119 ± 0.004°
Cell volume	879.19 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.2144
Weighted residual factors for all reflections included in the refinement	0.2223
Goodness-of-fit parameter for all reflections included in the refinement	1.19
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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