Crystallography Open Database

Information card for entry 7155636

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Coordinates	7155636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H78 N O13.5
Calculated formula	C68 H78 N O13.5
SMILES	O.OC(=O)c1cc(ccc1)c1c2cc(c(c1)Cc1c(OCC)cc(Cc3c(OCC)cc(Cc4c(OCC)cc(Cc5c(OCC)cc(C2)c(OCC)c5)c(OCC)c4)c(OCC)c3)c(OCC)c1)c1cc(ccc1)C(=O)O.O=CN(C)C
Title of publication	Bis- and mono(m-benzoic acid)-functionalized pillar[5]arenes
Authors of publication	Ke, Wen; Wu, Xin-Lang; chen, yi; Hu, Wen-Jing; Liu, Yahu; Jia, Xueshun; Li, Jiu-Sheng; Jiang, Biao
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	13.2049 ± 0.0004 Å
b	20.8347 ± 0.0006 Å
c	22.084 ± 0.0006 Å
α	102.297 ± 0.001°
β	100.464 ± 0.001°
γ	91.103 ± 0.002°
Cell volume	5827 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for significantly intense reflections	0.1948
Weighted residual factors for all reflections included in the refinement	0.2002
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.82673 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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