Crystallography Open Database

Information card for entry 4509879

Preview

Coordinates	4509879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C182 H33 Cl
Calculated formula	C182 H33 Cl
Title of publication	Bowl-Shaped Polyarenes as Concave‒Convex Shape Complementary Hosts for C60- and C70-Fullerenes
Authors of publication	Filatov, Alexander S.; Ferguson, Michael V.; Spisak, Sarah N.; Li, Bo; Campana, Charles F.; Petrukhina, Marina A.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	756
a	22.0143 ± 0.0018 Å
b	9.8317 ± 0.0009 Å
c	22.891 ± 0.002 Å
α	90°
β	112.715 ± 0.005°
γ	90°
Cell volume	4570.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0899
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4509879.cif
104101	2014-03-10	cif/ Adding structures of 4509879 via cif-deposit CGI script.	4509879.cif