Crystallography Open Database

Information card for entry 7105995

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Structure parameters

Formula	C60 H80 O10
Calculated formula	C60 H80 O10
SMILES	O(CCCC)c1cc2Cc3cc(OC)c(Cc4cc(OCCCC)c(Cc5cc(OC)c(Cc6c(OCCCC)cc(Cc1cc2OC)c(OC)c6)cc5OCCCC)cc4OC)cc3OCCCC
Title of publication	Four Structural isomers of BMpillar[5]arene: Synthesis, Crystal Structures and Complexation with N-Octyltrimethyl Ammonium Hexafluorophosphate
Authors of publication	Zibin Zhang; Yan Luo; Binyuan Xia; Chengyou Han; Yihua Yu; Xiaopeng Chen; Feihe Huang
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	2417
a	11.96204 ± 0.00012 Å
b	12.44483 ± 0.00017 Å
c	40.296 ± 0.0006 Å
α	90°
β	92.4743 ± 0.0012°
γ	90°
Cell volume	5993.09 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1053
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.2458
Weighted residual factors for all reflections included in the refinement	0.2632
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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