Crystallography Open Database

Information card for entry 7121882

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Coordinates	7121882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24
Calculated formula	C36 H24
Title of publication	Highly strained [6]cycloparaphenylene: crystallization of an unsolvated polymorph and the first mono- and dianions.
Authors of publication	Spisak, Sarah N.; Wei, Zheng; Darzi, Evan; Jasti, Ramesh; Petrukhina, Marina A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	56
Pages of publication	7818 - 7821
a	11.1772 ± 0.0005 Å
b	10.312 ± 0.0004 Å
c	11.2725 ± 0.0005 Å
α	90°
β	106.329 ± 0.001°
γ	90°
Cell volume	1246.85 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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