Crystallography Open Database

Information card for entry 4117606

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Structure parameters

Formula	C42 H50 N6
Calculated formula	C42 H50 N6
Title of publication	Cyclo[m]pyridine[n]pyrroles: Hybrid Macrocycles That Display Expanded π-Conjugation upon Protonation
Authors of publication	Zhan Zhang; Jong Min Lim; Masatoshi Ishida; Vladimir V. Roznyatovskiy; Vincent M. Lynch; Han-Yuan Gong; Xiaoping Yang; Dongho Kim; Jonathan L. Sessler
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4076 - 4079
a	11.111 ± 0.0006 Å
b	11.692 ± 0.0006 Å
c	15.214 ± 0.0008 Å
α	76.939 ± 0.001°
β	83.64 ± 0.001°
γ	62.372 ± 0.001°
Cell volume	1705.75 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0595
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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