Crystallography Open Database

Information card for entry 7059707

Preview

Coordinates	7059707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 F6 N S
Calculated formula	C16 H11 F6 N S
Title of publication	Improved synthesis of N-ethyl-3,7-bis(trifluoromethyl)phenothiazine
Authors of publication	Ergun, Selin; Casselman, Matthew D.; Kaur, Aman Preet; Attanayake, N. Harsha; Parkin, Sean R.; Odom, Susan A.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	26
Pages of publication	11349 - 11355
a	7.8034 ± 0.0002 Å
b	13.062 ± 0.0003 Å
c	14.6101 ± 0.0004 Å
α	91.3974 ± 0.001°
β	92.4383 ± 0.0011°
γ	92.1014 ± 0.001°
Cell volume	1486.33 ± 0.07 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1035
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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