Crystallography Open Database

Information card for entry 1566881

Preview

Coordinates	1566881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H36 O5
Calculated formula	C52 H36 O5
SMILES	O(c1cccc2CCC3(CCc4cccc(OC(=O)c5ccc6ccc7cccc8ccc5c6c78)c34)c12)C(=O)c1c2ccc3cccc4ccc(cc1)c2c34.OC
Title of publication	Regulating the Excited State Chirality to Fabricate High-Performance-Solid-State Circularly Polarized Luminescence Materials
Authors of publication	Han, Jianlei; Shi, Yonghong; Jin, Xue; Yang, Xuefeng; Duan, Pengfei
Journal of publication	Chemical Science
Year of publication	2022
a	7.2123 ± 0.0002 Å
b	17.9092 ± 0.0004 Å
c	27.4926 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3551.12 ± 0.14 Å³
Cell temperature	169.99 ± 0.16 K
Ambient diffraction temperature	169.99 ± 0.16 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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