Crystallography Open Database

Information card for entry 4026954

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Structure parameters

Formula	C18 H16
Calculated formula	C18 H16
SMILES	c1(c2c(cccc2ccc1)C)c1ccc(cc1)C
Title of publication	Influence of Substituents on the Through-Space Shielding of Aromatic Rings
Authors of publication	Colin W. Anson; Dasan M. Thamattoor
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1693 - 1700
a	8.1895 ± 0.0014 Å
b	24.346 ± 0.004 Å
c	7.5266 ± 0.0013 Å
α	90°
β	117.113 ± 0.002°
γ	90°
Cell volume	1335.8 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026954.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026954.cif
81019	2013-04-13	cif/ Adding structures of 4026954 via cif-deposit CGI script.	4026954.cif