Crystallography Open Database

Information card for entry 1546039

Preview

Coordinates	1546039.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ring
Formula	C94.67 H110.34 O17.84
Calculated formula	C94.672 H110.344 O17.836
Title of publication	Synthesis of [8]Cycloparaphenylene-octacarboxylates via Rh-Catalyzed Stepwise Cross-Alkyne Cyclotrimerization
Authors of publication	Hayase, Norihiko; Miyauchi, Yuta; Aida, Yukimasa; Sugiyama, Haruki; Uekusa, Hidehiro; Shibata, Yu; Tanaka, Ken
Journal of publication	Organic Letters
Year of publication	2017
a	27.6554 ± 0.0005 Å
b	26.5185 ± 0.0005 Å
c	26.1889 ± 0.0005 Å
α	90°
β	94.414 ± 0.001°
γ	90°
Cell volume	19149.4 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0841
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.2138
Weighted residual factors for all reflections included in the refinement	0.2326
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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