Crystallography Open Database

Information card for entry 4106962

Preview

Coordinates	4106962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H16
Calculated formula	C30 H16
SMILES	c1cc2Cc3c(c4c5c(cccc5)c5ccc6ccc7c(c1)c2c3c1c7c6c5c41)C
Title of publication	Synthesis and Structural Analysis of a Highly Curved Buckybowl Containing Corannulene and Sumanene Fragments
Authors of publication	Tsun-Cheng Wu; Hsin-Ju Hsin; Ming-Yu Kuo; Ching-Hsiu Li; Yao-Ting Wu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	16319 - 16321
a	20.405 ± 0.012 Å
b	23.455 ± 0.014 Å
c	7.762 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3715 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1941
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178815 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/69.	4106962.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106962.cif
54492	2012-04-27	cif/ Adding structures of 4106962 via cif-deposit CGI script.	4106962.cif