Crystallography Open Database

Information card for entry 1505726

Preview

Coordinates	1505726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16
Calculated formula	C24 H16
SMILES	c1cc2[C@@H]3[C@H](c4c2c(c1)ccc4)[C@@H]1[C@H]3c2cccc3c2c1ccc3
Title of publication	Energetics of the thermal dimerization of acenaphthylene to heptacyclene.
Authors of publication	Santos, Rui C.; Bernardes, Carlos E. S.; Diogo, Hermínio P; Piedade, M Fátima M; Canongia Lopes, José N; Minas da Piedade, Manuel E.
Journal of publication	The journal of physical chemistry. A
Year of publication	2006
Journal volume	110
Journal issue	6
Pages of publication	2299 - 2307
a	7.827 ± 0.0005 Å
b	4.8647 ± 0.0005 Å
c	20.2212 ± 0.0016 Å
α	90 ± 0.008°
β	92.791 ± 0.006°
γ	90 ± 0.007°
Cell volume	769.03 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505726.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1505726.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505726.cif
47682	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505726 via cif-deposit CGI script.	1505726.cif