Crystallography Open Database

Information card for entry 7210836

Preview

Coordinates	7210836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 O4
Calculated formula	C22 H22 O4
SMILES	c1(cc(cc(c1)OC)OC)c1cc(ccc1)c1cc(cc(c1)OC)OC
Title of publication	Synthesis, topology and energy analysis of crystalline resorcinol-based oligophenylene molecules with various symmetries
Authors of publication	Chaumont, Clément; Mobian, Pierre; Kyritsakas, Nathalie; Henry, Marc
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	34
Pages of publication	6845
a	7.8893 ± 0.0002 Å
b	9.9296 ± 0.0002 Å
c	11.9272 ± 0.0003 Å
α	74.725 ± 0.001°
β	81.357 ± 0.001°
γ	83.184 ± 0.001°
Cell volume	888.03 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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