Crystallography Open Database

Information card for entry 7250347

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Coordinates	7250347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 Cl2 N2 O2 S
Calculated formula	C19 H22 Cl2 N2 O2 S
Title of publication	Mechanochemical synthesis and 35Cl NMR crystallography of ionic cocrystals of phenothiazine drugs
Authors of publication	Dowdell, Zachary T.; Peach, Austin A.; Purdie, John P.; Holmes, Sean T.; Watanabe, Lara K.; Rawson, Jeremy M.; Schurko, Robert W.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	22
Pages of publication	3752 - 3768
a	26.9241 ± 0.001 Å
b	7.5422 ± 0.0003 Å
c	21.1043 ± 0.0008 Å
α	90°
β	106.909 ± 0.001°
γ	90°
Cell volume	4100.3 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 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	0.0405
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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