Crystallography Open Database

Information card for entry 1549428

Preview

Coordinates	1549428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H28 Cl O
Calculated formula	C42 H28 Cl O
Title of publication	Curved π-conjugated corannulene dimer diradicaloids.
Authors of publication	Wang, Qing; Hu, Pan; Tanaka, Takayuki; Gopalakrishna, Tullimilli Y.; Herng, Tun Seng; Phan, Hoa; Zeng, Wangdong; Ding, Jun; Osuka, Atsuhiro; Chi, Chunyan; Siegel, Jay; Wu, Jishan
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	22
Pages of publication	5100 - 5105
a	7.3515 ± 0.0007 Å
b	11.2839 ± 0.0011 Å
c	19.4024 ± 0.0019 Å
α	74.348 ± 0.009°
β	87.386 ± 0.008°
γ	73.241 ± 0.008°
Cell volume	1483.1 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.1661
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for significantly intense reflections	0.212
Weighted residual factors for all reflections included in the refinement	0.273
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
228647 (current)	2019-11-17	cif/ Updating files of 1549426, 1549427, 1549428 Original log message: Adding full bibliography for 1549426--1549428.cif.	1549428.cif
207808	2018-05-16	cif/ Adding structures of 1549426, 1549427, 1549428 via cif-deposit CGI script.	1549428.cif