Crystallography Open Database

Information card for entry 7109646

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Coordinates	7109646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H106 Cl2 O8
Calculated formula	C108 H106 Cl2 O8
Title of publication	A shape-persistent alleno-acetylenic macrocycle with a modifiable periphery: synthesis, chiroptical properties and H-bond-driven self-assembly into a homochiral columnar structure
Authors of publication	Manolis D. Tzirakis; Nicolas Marion; W. Bernd Schweizer; Francois Diederich
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	7605
a	27.93 ± 0.003 Å
b	8.977 ± 0.0009 Å
c	20.9383 ± 0.0015 Å
α	90°
β	111.19 ± 0.006°
γ	90°
Cell volume	4894.9 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1131
Residual factor for significantly intense reflections	0.1055
Weighted residual factors for significantly intense reflections	0.2781
Weighted residual factors for all reflections included in the refinement	0.2893
Goodness-of-fit parameter for all reflections included in the refinement	1.408
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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