Crystallography Open Database

Information card for entry 4106961

Preview

Coordinates	4106961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H12
Calculated formula	C32 H12
SMILES	c1c2c3c4c5c(cc3)ccc3c6cccc7c6c6c8c9c(c(c2c9c4c6c53)cc1)ccc78
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	17.7727 ± 0.0008 Å
b	12.6382 ± 0.0006 Å
c	8.1349 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1827.22 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	2
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
259535 (current)	2020-12-04	cif/4: Fixing Z values and formulae	4106961.cif
178815	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.	4106961.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106961.cif
54491	2012-04-27	cif/ Adding structures of 4106961 via cif-deposit CGI script.	4106961.cif