Crystallography Open Database

Information card for entry 4108994

Preview

Coordinates	4108994.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pentaindenocorannulene
Chemical name	pentaindeno[1,2,3-bc; 1',2',3'-ef; 1'',2'',3''-hi; 1'''',2'''',3''''-no]corannulene
Formula	C53.5 H24
Calculated formula	C53.5 H24
Title of publication	Pentaindenocorannulene and Tetraindenocorannulene: New Aromatic Hydrocarbon π Systems with Curvatures Surpassing That of C60
Authors of publication	Edward A. Jackson; Brian D. Steinberg; Mihail Bancu; Atsushi Wakamiya; Lawrence T. Scott
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	484 - 485
a	16.19 ± 0.005 Å
b	27.376 ± 0.008 Å
c	14.093 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	6246 ± 3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.1133
Residual factor for significantly intense reflections	0.0944
Weighted residual factors for significantly intense reflections	0.2344
Weighted residual factors for all reflections included in the refinement	0.2542
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4108994.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108994.cif
57740	2012-05-18	cif/ Adding structures of 4108994 via cif-deposit CGI script.	4108994.cif