Crystallography Open Database

Information card for entry 1501566

Preview

Coordinates	1501566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 O4
Calculated formula	C18 H14 O4
SMILES	O=C(c1cc2CCc3c4c2c(c1)CCc4cc(C(=O)O)c3)O
Title of publication	Ensuring Homology between 2D and 3D Molecular Crystals
Authors of publication	Hung Dang; Thierry Maris; Ji-Hyun Yi; Federico Rosei; Antonio Nancy; James D. Wuest
Journal of publication	Langmuir
Year of publication	2007
Journal volume	23
Pages of publication	11980 - 11985
a	9.7778 ± 0.0002 Å
b	9.7778 ± 0.0002 Å
c	14.0111 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1339.54 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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