Crystallography Open Database

Information card for entry 4514069

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Coordinates	4514069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H40 N2 O4
Calculated formula	C49 H40 N2 O4
SMILES	O=C1N(c2ccc(OC)cc2)c2ccccc2[C@@]1(c1ccccc1)[C@@]1(C(=O)N(c2ccc(OC)cc2)c2ccccc12)c1ccccc1.Cc1ccccc1
Title of publication	Acridinium Betaine as a Single-Electron-Transfer Catalyst: Design and Application to Dimerization of Oxindoles
Authors of publication	Uraguchi, Daisuke; Torii, Masahiro; Ooi, Takashi
Journal of publication	ACS Catalysis
Year of publication	2017
a	11.406 ± 0.0015 Å
b	12.0431 ± 0.0015 Å
c	13.804 ± 0.002 Å
α	89.519 ± 0.006°
β	88.399 ± 0.006°
γ	75.619 ± 0.006°
Cell volume	1836 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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 all reflections	0.0458
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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