Crystallography Open Database

Information card for entry 1560207

Preview

Coordinates	1560207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C122 H112 O4 S2
Calculated formula	C122 H112 O4 S2
Title of publication	A cyclopenta-fused dibenzo[b,d]thiophene-co-phenanthrene macrocyclic tetraradicaloid
Authors of publication	Lu, Xuefeng; An, Dongyue; Han, Yi; Zou, Ya; Qiao, Yanjun; Zhang, Ning; Chang, Dongdong; Wu, Jishan; Liu, Yunqi
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	11
Pages of publication	3952 - 3957
a	8.9363 ± 0.0005 Å
b	15.5536 ± 0.0009 Å
c	17.3731 ± 0.0009 Å
α	106.709 ± 0.004°
β	97.475 ± 0.004°
γ	95.961 ± 0.004°
Cell volume	2267.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1777
Residual factor for significantly intense reflections	0.0915
Weighted residual factors for significantly intense reflections	0.2296
Weighted residual factors for all reflections included in the refinement	0.2901
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
263701 (current)	2021-04-05	cif/ Updating files of 1560207 Original log message: Adding full bibliography for 1560207.cif.	1560207.cif
261245	2021-01-27	cif/ Adding structures of 1560207 via cif-deposit CGI script.	1560207.cif