Crystallography Open Database

Information card for entry 7103117

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Structure parameters

Formula	C17 H18 N4 O
Calculated formula	C17 H18 N4 O
SMILES	c1cccc(c2cn(c3ccc(cc3)OCCCC)nn2)n1
Title of publication	1,3-Dipolar cycloaddition of alkynes to azides. Construction of operationally functional metal responsive fluorophores.
Authors of publication	Schweinfurth, David; Hardcastle, Kenneth I; Bunz, Uwe H F
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal issue	19
Pages of publication	2203 - 2205
a	11.6887 ± 0.0006 Å
b	7.2477 ± 0.0004 Å
c	17.9172 ± 0.0008 Å
α	90°
β	93.701 ± 0.002°
γ	90°
Cell volume	1514.71 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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