Crystallography Open Database

Information card for entry 4132146

Preview

Coordinates	4132146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H27 N3
Calculated formula	C15 H27 N3
SMILES	C12CCCCN1C1CCCCN1C1CCCCN21
Title of publication	Dynamic Covalent Metathesis in the C═C/C═N Exchange between Knoevenagel Compounds and Imines.
Authors of publication	Gu, Ruirui; Flidrova, Karolina; Lehn, Jean-Marie
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	16
Pages of publication	5560 - 5568
a	9.2706 ± 0.0003 Å
b	17.6938 ± 0.0007 Å
c	9.5355 ± 0.0003 Å
α	90°
β	115.51 ± 0.002°
γ	90°
Cell volume	1411.64 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0845
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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