Crystallography Open Database

Information card for entry 7121251

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Structure parameters

Chemical name	4,4'-(10-phenyl-10H-spiro[acridine-9,1'-indene]-2',3'-diyl)bis(5-methyl-2-phenylthiazole)
Formula	C47 H33 N3 S2
Calculated formula	C47 H33 N3 S2
SMILES	s1c(nc(c1C)C1=C(c2nc(sc2C)c2ccccc2)c2ccccc2C21c1ccccc1N(c1c2cccc1)c1ccccc1)c1ccccc1
Title of publication	Photochromism of a spiro-functionalized diarylethene derivative: multi-colour fluorescence modulation with a photon-quantitative photocyclization reactivity.
Authors of publication	Nakagawa, Tetsuya; Miyasaka, Yosuke; Yokoyama, Yasushi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	26
Pages of publication	3207 - 3210
a	9.99169 ± 0.00011 Å
b	14.13348 ± 0.00014 Å
c	13.64326 ± 0.00015 Å
α	90°
β	110.211 ± 0.0012°
γ	90°
Cell volume	1808.03 ± 0.04 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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