Crystallography Open Database

Information card for entry 4113789

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Structure parameters

Formula	C135 H149 N3 O4
Calculated formula	C135 H149 N3 O4
SMILES	c12cnc(cc1)c1cccc(n1)c1ccc(cn1)C#Cc1cc(cc(c1)C#Cc1cc(cc(c1)C#Cc1cc(c(cc1CCCCCC)c1cccc(c1)c1c(cc(c(c1)CCCCCC)C#Cc1cc(cc(c1)C#Cc1cc(cc(c1)C#C2)OCCCCCC)OCCCCCC)CCCCCC)CCCCCC)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	9.287 ± 0.003 Å
b	22.591 ± 0.007 Å
c	27.042 ± 0.008 Å
α	101.705 ± 0.007°
β	93.268 ± 0.008°
γ	99.724 ± 0.007°
Cell volume	5451 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.262
Residual factor for significantly intense reflections	0.1128
Weighted residual factors for significantly intense reflections	0.2709
Weighted residual factors for all reflections included in the refinement	0.3174
Goodness-of-fit parameter for all reflections included in the refinement	1.197
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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