Crystallography Open Database

Information card for entry 4111829

Preview

Coordinates	4111829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 O2
Calculated formula	C18 H16 O2
SMILES	O=C1c2c(C(=O)C3CC(C#CC4CC1C4)C3)cccc2
Title of publication	A Naphthalene with Unusual Bond Alternation Made by Annelation with Bicyclo[2.1.1]hexene Units: Aromaticity and Reactivity
Authors of publication	Takayuki Uto; Tohru Nishinaga; Akira Matsuura; Ryota Inoue; Koichi Komatsu
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	10162 - 10163
a	8.537 ± 0.002 Å
b	8.775 ± 0.002 Å
c	9.099 ± 0.002 Å
α	90°
β	102.517 ± 0.004°
γ	90°
Cell volume	665.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1
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
178889 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18.	4111829.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111829.cif
63441	2012-08-01	cif/ Adding structures of 4111829 via cif-deposit CGI script.	4111829.cif