Crystallography Open Database

Information card for entry 1568214

Preview

Coordinates	1568214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97 H106 B2 N0 O10
Calculated formula	C96.996 H107.988 B2 O10
Title of publication	A pillar[5]arene-based planar chiral charge-transfer dye with enhanced circularly polarized luminescence and multiple responsive chiroptical changes.
Authors of publication	Chen, Jin-Fa; Gao, Qing-Xiu; Liu, Lijie; Chen, Pangkuan; Wei, Tai-Bao
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	4
Pages of publication	987 - 993
a	13.9414 ± 0.0011 Å
b	20.932 ± 0.0017 Å
c	28.7875 ± 0.0018 Å
α	90°
β	95.848 ± 0.003°
γ	90°
Cell volume	8357.1 ± 1.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1392
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1698
Weighted residual factors for all reflections included in the refinement	0.1958
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281361 (current)	2023-03-04	cif/ Updating files of 1568214 Original log message: Adding full bibliography for 1568214.cif.	1568214.cif
280080	2023-01-04	cif/ Adding structures of 1568214 via cif-deposit CGI script.	1568214.cif