Crystallography Open Database

Information card for entry 1549426

Preview

Coordinates	1549426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H27 Cl O
Calculated formula	C40 H27 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	10.7657 ± 0.0007 Å
b	11.9402 ± 0.0007 Å
c	12.6973 ± 0.0007 Å
α	65.614 ± 0.003°
β	84.355 ± 0.003°
γ	71.603 ± 0.004°
Cell volume	1409.62 ± 0.15 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	0.1307
Residual factor for significantly intense reflections	0.1049
Weighted residual factors for significantly intense reflections	0.3586
Weighted residual factors for all reflections included in the refinement	0.3667
Goodness-of-fit parameter for all reflections included in the refinement	1.435
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1549426.cif
207808	2018-05-16	cif/ Adding structures of 1549426, 1549427, 1549428 via cif-deposit CGI script.	1549426.cif