Crystallography Open Database

Information card for entry 4111462

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Coordinates	4111462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 N4
Calculated formula	C4 H6 N4
Title of publication	Duplex Molecular Strands Based on the 3,6-Diaminopyridazine Hydrogen Bonding Motif: Amplifying Small-Molecule Self-Assembly Preferences through Preorganization and Iterative Arrangement of Binding Residues
Authors of publication	Hegui Gong; Michael J. Krische
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	1719 - 1725
a	7.8166 ± 0.0002 Å
b	14.6283 ± 0.0005 Å
c	9.1974 ± 0.0003 Å
α	90°
β	107.032 ± 0.002°
γ	90°
Cell volume	1005.54 ± 0.06 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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