Crystallography Open Database

Information card for entry 1553241

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Coordinates	1553241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H34 Cl2
Calculated formula	C49 H32 Cl2
Title of publication	Towards pi-extended cycloparaphenylenes as seeds for CNT growth: investigating strain relieving ring-openings and rearrangements.
Authors of publication	Sisto, Thomas J.; Zakharov, Lev N.; White, Brittany M.; Jasti, Ramesh
Journal of publication	Chemical science
Year of publication	2016
Journal volume	7
Journal issue	6
Pages of publication	3681 - 3688
a	13.3249 ± 0.0009 Å
b	26.5982 ± 0.0015 Å
c	10.0862 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3574.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	39
Hermann-Mauguin space group symbol	A e m 2
Hall space group symbol	A 2 -2b
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.2148
Weighted residual factors for all reflections included in the refinement	0.2231
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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