Crystallography Open Database

Information card for entry 7152238

Preview

Coordinates	7152238.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sumanene
Chemical name	sumanene
Formula	C21 H12
Calculated formula	C21 H12
SMILES	c12c3ccc4c1c1c5c6c2c(ccc6Cc5ccc1C4)C3
Title of publication	Experimental electron density of sumanene, a bowl-shaped fullerene fragment; comparison with the related corannulene hydrocarbon.
Authors of publication	Mebs, Stefan; Weber, Manuela; Luger, Peter; Schmidt, Bernd M.; Sakurai, Hidehiro; Higashibayashi, Shuhei; Onogi, Satoru; Lentz, Dieter
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	11
Pages of publication	2218 - 2222
a	16.5754 ± 0.0005 Å
b	16.5754 ± 0.0005 Å
c	7.5796 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	1803.45 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	2
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.022
Weighted residual factors for all reflections included in the refinement	0.046
RFsqd	0.036
Goodness-of-fit parameter for all reflections included in the refinement	1.185
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7152238.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152238.cif
37732	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7152238 via cif-deposit CGI script.	7152238.cif