Crystallography Open Database

Information card for entry 4104760

Preview

Coordinates	4104760.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diindeno[1,2,3-bc:1',2',3'-ef]corannulene
Formula	C32 H14
Calculated formula	C32 H14
SMILES	c1ccc2c3cc4ccc5c6c4c4c3c(c2c1)c1c2c(c3ccccc13)cc(cc5)c6c42
Title of publication	Aromatic π-Systems More Curved Than C60. The Complete Family of All Indenocorannulenes Synthesized by Iterative Microwave-Assisted Intramolecular Arylations
Authors of publication	Brian D. Steinberg; Edward A. Jackson; Alexander S. Filatov; Atsushi Wakamiya; Marina A. Petrukhina; Lawrence T. Scott
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	10537 - 10545
a	22.801 ± 0.011 Å
b	19.793 ± 0.01 Å
c	3.9073 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1763.4 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1779
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
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.	4104760.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104760.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104760.cif
29790	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104760 via cif-deposit CGI script.	4104760.cif