Crystallography Open Database

Information card for entry 4114049

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Structure parameters

Formula	C28 H16 N2
Calculated formula	C28 H16 N2
SMILES	n1ccc(cc1)C#Cc1cccc2c1cc1c(c2)cccc1C#Cc1ccncc1
Title of publication	Coordination-Driven Self-Assembly of Supramolecular Cages: Heteroatom-Containing and Complementary Trigonal Prisms
Authors of publication	Yury K. Kryschenko; S. Russell Seidel; David C. Muddiman; Angelito I. Nepomuceno; Peter J. Stang
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	9647 - 9652
a	7.6977 ± 0.0008 Å
b	10.5919 ± 0.0013 Å
c	12.777 ± 0.0014 Å
α	76.219 ± 0.004°
β	78.6 ± 0.004°
γ	76.464 ± 0.007°
Cell volume	972.49 ± 0.19 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1222
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1898
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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