Crystallography Open Database

Information card for entry 7201209

7201208 << 7201209 >> 7201210

Preview

Coordinates	7201209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33.5 H29.69 N1.5 O10.1
Calculated formula	C33.5 H28.5 N1.5 O10.095
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	17.749 ± 0.0019 Å
b	13.8366 ± 0.0015 Å
c	25.634 ± 0.003 Å
α	90°
β	106.396 ± 0.005°
γ	90°
Cell volume	6039.3 ± 1.2 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1702
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.2067
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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