Crystallography Open Database

Information card for entry 7040845

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Coordinates	7040845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 Cu N4 O6 S2
Calculated formula	C20 H14 Cu N4 O6 S2
Title of publication	Copper(i) 5-phenylpyrimidine-2-thiolate complexes showing unique optical properties and high visible light-directed catalytic performance.
Authors of publication	Zhang, Meng-Juan; Li, Hong-Xi; Li, Hai-Yan; Lang, Jian-Ping
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	44
Pages of publication	17759 - 17769
a	11.8147 ± 0.001 Å
b	5.0497 ± 0.0004 Å
c	17.2523 ± 0.0015 Å
α	90°
β	109.718 ± 0.002°
γ	90°
Cell volume	968.93 ± 0.14 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1102
Residual factor for significantly intense reflections	0.0969
Weighted residual factors for significantly intense reflections	0.2505
Weighted residual factors for all reflections included in the refinement	0.256
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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