Crystallography Open Database

Information card for entry 7229719

Preview

Coordinates	7229719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H29 N3 S
Calculated formula	C37 H29 N3 S
SMILES	S1c2cc(N(c3ccccc3)c3ccccc3)ccc2N(c2ccc(N(c3ccccc3)c3ccccc3)cc12)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	21.784 ± 0.011 Å
b	27.581 ± 0.014 Å
c	9.343 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5614 ± 5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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