Crystallography Open Database

Information card for entry 4314571

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Structure parameters

Chemical name	Tris(4-pyridylmethyl)cyclotriguaiacylene
Formula	C42 H39 N3 O6
Calculated formula	C42 H39 N3 O6
SMILES	O(c1c(OC)cc2Cc3c(Cc4c(Cc2c1)cc(OC)c(OCc1ccncc1)c4)cc(OC)c(OCc1ccncc1)c3)Cc1ccncc1
Title of publication	Tripodal 4-Pyridyl-Derived Host Ligands and Their Metallo-Supramolecular Chemistry: Stella Octangula and Bowl-Shaped Assemblies
Authors of publication	Tanya K. Ronson; Christopher Carruthers; Julie Fisher; Thierry Brotin; Lindsay P. Harding; Pierre J. Rizkallah; Michaele J. Hardie
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	675 - 685
a	16.2129 ± 0.0019 Å
b	7.9897 ± 0.0009 Å
c	27.423 ± 0.003 Å
α	90°
β	103.168 ± 0.006°
γ	90°
Cell volume	3458.9 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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