Crystallography Open Database

Information card for entry 4023139

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Structure parameters

Formula	C44 H54 N4
Calculated formula	C44 H54 N4
SMILES	n1c(c2ncccc2)c(c(cc1c1ccccc1)c1ccc(N(CCCC)CCCC)cc1)c1ccc(N(CCCC)CCCC)cc1
Title of publication	A Rational Protocol for the Synthesis of Arylated Bipyridine Ligands via a Cycloaddition Pathway
Authors of publication	Stéphane Diring; Pascal Retailleau; Raymond Ziessel
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	10181 - 10193
a	15.161 ± 0.005 Å
b	25.72 ± 0.005 Å
c	10.503 ± 0.005 Å
α	90 ± 0.005°
β	107.245 ± 0.005°
γ	90 ± 0.005°
Cell volume	3911 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1214
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.2397
Weighted residual factors for all reflections included in the refinement	0.2815
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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