Crystallography Open Database

Information card for entry 4113788

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Structure parameters

Formula	C117 H115 N3 O5
Calculated formula	C117 H115 N3 O5
SMILES	c12cnc(cc1)c1cccc(n1)c1ncc(cc1)C#Cc1cc(cc(c1)C#Cc1cc(cc(c1)C#Cc1ccc(cc1)c1cc(cc(c1)c1ccc(cc1)C#Cc1cc(cc(c1)C#Cc1cc(cc(c1)C#C2)OCCCCCC)OCCCCCC)OCCCCCC)OCCCCCC)OCCCCCC.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Shape-Persistant Macrocycles with Terpyridine Units: Synthesis, Characterization, and Structure in the Crystal
Authors of publication	Christian Grave; Dieter Lentz; Andreas Schäfer; Paolo Samorì; Jürgen P. Rabe; Peter Franke; A. Dieter Schlüter
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	6907 - 6918
a	14.661 ± 0.0016 Å
b	14.9087 ± 0.0016 Å
c	23.734 ± 0.003 Å
α	107.173 ± 0.002°
β	105.122 ± 0.002°
γ	93.121 ± 0.003°
Cell volume	4735.9 ± 0.9 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 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	0.1617
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.2465
Weighted residual factors for all reflections included in the refinement	0.2869
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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