Crystallography Open Database

Information card for entry 7105992

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Structure parameters

Formula	C106 H129 N3 O20
Calculated formula	C106 H129 N3 O20
SMILES	O(CC)c1cc2c(OC)cc1Cc1cc(OC)c(Cc3c(OC)cc(Cc4c(OCC)cc(c(OC)c4)Cc4c(OCC)cc(c(OC)c4)C2)c(OCC)c3)cc1OCC.C(#N)C.C(#N)C
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	12.2072 ± 0.0004 Å
b	20.6545 ± 0.0012 Å
c	21.4041 ± 0.0011 Å
α	68.825 ± 0.005°
β	88.866 ± 0.004°
γ	80.174 ± 0.004°
Cell volume	4953.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.15
Residual factor for significantly intense reflections	0.1031
Weighted residual factors for significantly intense reflections	0.2895
Weighted residual factors for all reflections included in the refinement	0.3248
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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