Crystallography Open Database

Information card for entry 7059446

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Coordinates	7059446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Cu2 N4 O12 S3
Calculated formula	C36 H30 Cu2 N4 O12 S3
Title of publication	Exploring catecholase activity in dinuclear Mn(ii) and Cu(ii) complexes: an experimental and theoretical approach
Authors of publication	Ahmad, M. Shahwaz; Khalid, Mohd; Khan, M. Shahnawaz; Shahid, M.; Ahmad, Musheer; Monika,; Ansari, Azaj; Ashafaq, Mo
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	19
Pages of publication	7998 - 8009
a	18.9587 ± 0.0003 Å
b	14.3738 ± 0.0003 Å
c	13.6489 ± 0.0003 Å
α	90°
β	106.507 ± 0.001°
γ	90°
Cell volume	3566.15 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0349
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.0666
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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