Crystallography Open Database

Information card for entry 7130558

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Coordinates	7130558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48.5 H35 Cl O2
Calculated formula	C48.5 H35 Cl O2
SMILES	ClCCl.O1c2ccc3c(cccc3)c2c2c(OCc3ccc(cc3)/C(=C(/c3ccccc3)c3ccc(cc3)C1)c1ccccc1)ccc1c2cccc1
Title of publication	Chiral cyclic architectonics with tetraphenylethylenes: conformation immobilization, optical resolution and circularly polarized luminescence
Authors of publication	Meng, Qi; Cui, Liwen; Liao, Qi; Xu, Jian; Wang, Yuxiang
Journal of publication	Chemical Communications
Year of publication	2022
a	14.7146 ± 0.0007 Å
b	9.8698 ± 0.0005 Å
c	25.4906 ± 0.0012 Å
α	90°
β	102.876 ± 0.001°
γ	90°
Cell volume	3608.9 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.1388
Residual factor for significantly intense reflections	0.0829
Weighted residual factors for significantly intense reflections	0.203
Weighted residual factors for all reflections included in the refinement	0.2438
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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