Crystallography Open Database

Information card for entry 4503670

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Structure parameters

Formula	C16 H20 N6 O2
Calculated formula	C16 H20 N6 O2
SMILES	O=C(Nc1cccnc1)NCCCCNC(=O)Nc1cccnc1
Title of publication	Gradual Transition from NH···Pyridyl Hydrogen Bonding to the NH···O Tape Synthon in Pyridyl Ureas
Authors of publication	Byrne, Peter; Turner, David R.; Lloyd, Gareth O.; Clarke, Nigel; Steed, Jonathan W.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	9
Pages of publication	3335
a	6.244 ± 0.004 Å
b	7.169 ± 0.004 Å
c	17.566 ± 0.011 Å
α	79.026 ± 0.011°
β	87 ± 0.011°
γ	88.644 ± 0.01°
Cell volume	770.8 ± 0.8 Å³
Cell temperature	393 ± 2 K
Ambient diffraction temperature	393 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.1865
Weighted residual factors for all reflections included in the refinement	0.1926
Goodness-of-fit parameter for all reflections included in the refinement	1.257
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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