Crystallography Open Database

Information card for entry 7131041

Preview

Coordinates	7131041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H60 Cl6
Calculated formula	C63 H60 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	12.9068 ± 0.0003 Å
b	14.7144 ± 0.0003 Å
c	16.166 ± 0.0004 Å
α	71.467 ± 0.002°
β	69.769 ± 0.002°
γ	79.6845 ± 0.0019°
Cell volume	2723.11 ± 0.12 Å³
Cell temperature	170 ± 0.1 K
Ambient diffraction temperature	170 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.1003
Weighted residual factors for significantly intense reflections	0.3483
Weighted residual factors for all reflections included in the refinement	0.3549
Goodness-of-fit parameter for all reflections included in the refinement	1.722
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

Version history

Revision	Date	Message	Files
283032 (current)	2023-05-05	cif/ Updating files of 7131041, 7131042 Original log message: Adding full bibliography for 7131041--7131042.cif.	7131041.cif
279612	2022-11-29	cif/ Adding structures of 7131041, 7131042 via cif-deposit CGI script.	7131041.cif