Crystallography Open Database

Information card for entry 7201210

7201209 << 7201210 >> 7201211

Preview

Structure parameters

Formula	C30 H18 O9
Calculated formula	C30 H18 O9
SMILES	c1(cc(cc(c1)C(=O)c1cc(ccc1)C(=O)O)C(=O)c1cc(ccc1)C(=O)O)C(=O)c1cc(ccc1)C(=O)O
Title of publication	A 1D crystalline organic polyrotaxane formed via hydrogen bond-mediated self-assembly of a conformationally flexible tri-carboxylic acid
Authors of publication	Pigge, F. Christopher; Dighe, Mayuri K.; Swenson, Dale C.
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	7
Pages of publication	1227
a	7.4264 ± 0.0008 Å
b	11.362 ± 0.0012 Å
c	15.2805 ± 0.0016 Å
α	103.301 ± 0.005°
β	94.507 ± 0.005°
γ	108.265 ± 0.005°
Cell volume	1175.6 ± 0.2 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 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	0.0672
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7201210.html