Crystallography Open Database

Information card for entry 4111828

Preview

Structure parameters

Formula	C18 H16
Calculated formula	C18 H16
SMILES	c12c3c(c4c(c1cccc2)C1CC4C1)C1CC3C1
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	15.825 ± 0.003 Å
b	8.8911 ± 0.0017 Å
c	17.766 ± 0.003 Å
α	90°
β	99.089 ± 0.004°
γ	90°
Cell volume	2468.3 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1044
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4111828.cif
178889	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.	4111828.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111828.cif
63440	2012-08-01	cif/ Adding structures of 4111828 via cif-deposit CGI script.	4111828.cif