Crystallography Open Database

Information card for entry 7229718

Preview

Coordinates	7229718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H33 N3 S3
Calculated formula	C44 H33 N3 S3
SMILES	S1c2cc(N3c4c(Sc5c3cccc5)cccc4)ccc2N(c2ccc(N3c4c(Sc5c3cccc5)cccc4)cc12)C.c1(ccccc1)C
Title of publication	Stereoelectronic control of oxidation potentials of 3,7-bis(diarylamino)phenothiazines
Authors of publication	Karimata, Ayumu; Suzuki, Shuichi; Kozaki, Masatoshi; Okada, Keiji
Journal of publication	RSC Advances
Year of publication	2017
Journal volume	7
Journal issue	88
Pages of publication	56144
a	10.758 ± 0.006 Å
b	12.675 ± 0.007 Å
c	14.281 ± 0.008 Å
α	68.315 ± 0.018°
β	82.98 ± 0.03°
γ	75.22 ± 0.03°
Cell volume	1748.8 ± 1.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.319
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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