Crystallography Open Database

Information card for entry 4111461

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Coordinates	4111461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H84 N16 O4
Calculated formula	C70 H84 N16 O4
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	20.6093 ± 0.0009 Å
b	9.6923 ± 0.0004 Å
c	16.071 ± 0.0006 Å
α	90°
β	97.685 ± 0.002°
γ	90°
Cell volume	3181.4 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
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	0.2277
Residual factor for significantly intense reflections	0.1532
Weighted residual factors for significantly intense reflections	0.1801
Weighted residual factors for all reflections included in the refinement	0.2088
Goodness-of-fit parameter for all reflections included in the refinement	2.202
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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