Crystallography Open Database

Information card for entry 1503013

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Structure parameters

Formula	C86 H68 O6
Calculated formula	C86 H68 O6
SMILES	c1ccc2c3c1cc1c(c3)c(ccc1)C#Cc1cc(cc(c3cc(c4cc(cc(C#Cc5c6cc7c(C#Cc8cc(cc(c9cc(c%10cc(cc(C#C2)c%10)C)cc(c9)CO)c8)C)cccc7cc6ccc5)c4)C)cc(c3)CO)c1)C.C1COCCO1.C1COCCO1
Title of publication	Macrocyclic amphiphiles with 1,8-anthrylene fluorophores: synthesis and attempts toward two-dimensional organization.
Authors of publication	Kissel, Patrick; van Heijst, Jeroen; Enning, Raoul; Stemmer, Andreas; Schlüter, A Dieter; Sakamoto, Junji
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	12
Pages of publication	2778 - 2781
a	11.4008 ± 0.0004 Å
b	13.3756 ± 0.0005 Å
c	21.1753 ± 0.0008 Å
α	82.9872 ± 0.0014°
β	89.1283 ± 0.0012°
γ	83.934 ± 0.002°
Cell volume	3187 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.1347
Residual factor for significantly intense reflections	0.0796
Weighted residual factors for significantly intense reflections	0.1884
Weighted residual factors for all reflections included in the refinement	0.2217
Goodness-of-fit parameter for all reflections included in the refinement	1.168
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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