Crystallography Open Database

Information card for entry 7131042

Preview

Coordinates	7131042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H48 Cl6
Calculated formula	C57 H48 Cl6
Title of publication	Inherently chiral belt-shaped conjugated macrocycles with strong fluorescence and circularly polarized luminescence.
Authors of publication	Du, Xu-Sheng; Han, Xiao-Ni; Han, Ying; Chen, Chuan-Feng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	59
Journal issue	2
Pages of publication	227 - 230
a	13.6999 ± 0.0002 Å
b	27.5753 ± 0.0004 Å
c	14.7599 ± 0.0002 Å
α	90°
β	117.155 ± 0.002°
γ	90°
Cell volume	4961.37 ± 0.15 Å³
Cell temperature	169.99 ± 0.11 K
Ambient diffraction temperature	169.99 ± 0.11 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1564
Residual factor for significantly intense reflections	0.151
Weighted residual factors for significantly intense reflections	0.43
Weighted residual factors for all reflections included in the refinement	0.4451
Goodness-of-fit parameter for all reflections included in the refinement	2.244
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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