Crystallography Open Database

Information card for entry 1555557

Preview

Coordinates	1555557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H80 Cl2 O12
Calculated formula	C91 H80 Cl2 O12
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	14.0233 ± 0.0008 Å
b	16.2794 ± 0.001 Å
c	19.2082 ± 0.0011 Å
α	66.9176 ± 0.0015°
β	72.0505 ± 0.0016°
γ	77.5633 ± 0.0016°
Cell volume	3815.2 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1362
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.1516
Weighted residual factors for all reflections included in the refinement	0.188
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1555557.cif