Crystallography Open Database

Information card for entry 1555556

Preview

Coordinates	1555556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Br2 O4
Calculated formula	C22 H18 Br2 O4
SMILES	Brc1ccc([C@H]2C(=C([C@H](C=C2)c2ccc(Br)cc2)C(=O)OC)C(=O)OC)cc1
Title of publication	Syntheses and Structures of Functionalized [9]Cycloparaphenylenes as Carbon Nanohoops Bearing Carbomethoxy and N-Phenylphthalimido Groups.
Authors of publication	Li, Shuangjiang; Huang, Changfeng; Thakellapalli, Haresh; Farajidizaji, Behzad; Popp, Brian V.; Petersen, Jeffrey L.; Wang, Kung K.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	2268 - 2271
a	8.4295 ± 0.0003 Å
b	10.9126 ± 0.0004 Å
c	22.07 ± 0.0009 Å
α	90°
β	90.7067 ± 0.0013°
γ	90°
Cell volume	2030.02 ± 0.13 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	4
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	0.0556
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238892 (current)	2019-11-24	cif/ Adding structures of 1555556, 1555557 via cif-deposit CGI script.	1555556.cif