Crystallography Open Database

Information card for entry 1546471

Preview

Coordinates	1546471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H17 N3 O
Calculated formula	C33 H17 N3 O
SMILES	O1c2ccccc2N2c3c1cccc3C1(c3cc(C#N)ccc3c3ccc(C#N)cc13)c1c2cccc1
Title of publication	Donor-σ-Acceptor Molecules for Green Thermally Activated Delayed Fluorescence by Spatially Approaching Spiro Conformation.
Authors of publication	Wang, Ya-Kun; Wu, Sheng-Fan; Yuan, Yi; Li, Si-Hua; Fung, Man-Keung; Liao, Liang-Sheng; Jiang, Zuo-Quan
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	12
Pages of publication	3155 - 3158
a	8.423 ± 0.005 Å
b	20.457 ± 0.01 Å
c	28.733 ± 0.015 Å
α	90°
β	91.783 ± 0.017°
γ	90°
Cell volume	4949 ± 5 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
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	0.1675
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.2232
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198411 (current)	2017-07-05	cif/ Adding structures of 1546471 via cif-deposit CGI script.	1546471.cif