Crystallography Open Database

Information card for entry 7160285

Preview

Coordinates	7160285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H33.8 N2 O2.4 P Se
Calculated formula	C44 H33.8 N2 O2.4 P Se
Title of publication	Synthesis, antioxidant and structural properties of modified ebselen derivatives and conjugates.
Authors of publication	Doig, Adrian I.; Sands, Kai N.; Boongaling, Bienca; Zhou, Wen; Back, Thomas G.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	45
Pages of publication	8881 - 8897
a	13.117 ± 0.0005 Å
b	16.3872 ± 0.0007 Å
c	16.8435 ± 0.0007 Å
α	90.472 ± 0.001°
β	90.455 ± 0.001°
γ	103.381 ± 0.001°
Cell volume	3521.9 ± 0.2 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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