Crystallography Open Database

Information card for entry 7717971

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Coordinates	7717971.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	PhenoThia
Formula	C28 H21 Fe N S
Calculated formula	C28 H21 Fe N S
Title of publication	Design, synthesis, and redox properties of ferrocene-functionalized phenothiazine and phenothiazine sulfone isomers.
Authors of publication	Tiwari, Nikhil Ji; Misra, Rajneesh
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	10
Pages of publication	4366 - 4379
a	7.676 ± 0.0003 Å
b	10.4925 ± 0.0003 Å
c	13.5049 ± 0.0006 Å
α	90°
β	102.663 ± 0.004°
γ	90°
Cell volume	1061.23 ± 0.07 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1171
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.1679
Weighted residual factors for all reflections included in the refinement	0.2275
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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