Crystallography Open Database

Information card for entry 4113790

Preview

Structure parameters

Formula	C117 H121 N3 O5
Calculated formula	C117 H121 N3 O5
SMILES	n1cc2ccc1c1nc(ccc1)c1ncc(cc1)C#Cc1cc(cc(c1)COCCCCCC)C#Cc1cc(cc(c1)COCCCCCC)C#Cc1ccc(cc1)c1cc(cc(c1)OCCCCCC)c1ccc(cc1)C#Cc1cc(cc(c1)COCCCCCC)C#Cc1cc(cc(c1)COCCCCCC)C#C2.c1ccccc1C.c1ccccc1C
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	14.493 ± 0.004 Å
b	17.862 ± 0.005 Å
c	20.588 ± 0.006 Å
α	97.097 ± 0.007°
β	100.914 ± 0.007°
γ	112.715 ± 0.005°
Cell volume	4712 ± 2 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	0.3139
Residual factor for significantly intense reflections	0.1274
Weighted residual factors for significantly intense reflections	0.2463
Weighted residual factors for all reflections included in the refinement	0.2748
Goodness-of-fit parameter for all reflections included in the refinement	1.428
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4113790.html