Crystallography Open Database

Information card for entry 7161032

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Coordinates	7161032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H64 Cl4 F10 N6 O2
Calculated formula	C90 H60 F10 N6 O2
Title of publication	Impact of phenothiazine-to-phenoxazine replacement in hexaphyrin frameworks on structural, spectroscopic, and redox properties.
Authors of publication	Tripathi, Neha; Ravikanth, Mangalampalli
Journal of publication	Organic & biomolecular chemistry
Year of publication	2026
Journal volume	24
Journal issue	3
Pages of publication	697 - 707
a	12.13 ± 0.011 Å
b	13.625 ± 0.012 Å
c	16.09 ± 0.015 Å
α	69.226 ± 0.013°
β	86.778 ± 0.014°
γ	82.048 ± 0.012°
Cell volume	2462 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 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	0.2243
Residual factor for significantly intense reflections	0.1075
Weighted residual factors for significantly intense reflections	0.2523
Weighted residual factors for all reflections included in the refinement	0.3451
Goodness-of-fit parameter for all reflections included in the refinement	0.955
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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