Crystallography Open Database

Information card for entry 7105656

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Structure parameters

Formula	C44 H39 Cl3 N6 O6 S3
Calculated formula	C44 H39 Cl3 N6 O6 S3
SMILES	S1(=O)(=O)C=C(C2=CS(=O)(=O)C=C(C3=CS(=O)(=O)C(=C(c4ccccc4)N3)C)N2)NC(=C1C)c1ccccc1.n1ccccc1c1c(C)cc(C)c(c2ccccn2)n1.C(Cl)(Cl)Cl
Title of publication	Minimal complementary hydrogen-bonded double helices.
Authors of publication	Wang, Hong-Bo; Mudraboyina, Bhanu P.; Li, Jiaxin; Wisner, James A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	39
Pages of publication	7343 - 7345
a	12.1851 ± 0.0004 Å
b	12.7756 ± 0.0004 Å
c	15.7666 ± 0.0005 Å
α	82.465 ± 0.001°
β	77.978 ± 0.001°
γ	70.32 ± 0.001°
Cell volume	2255.4 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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