Crystallography Open Database

Information card for entry 7043867

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Structure parameters

Chemical name	ABK-344
Formula	C40 H46 Cl4 N3 P S
Calculated formula	C40 H46 Cl4 N3 P S
SMILES	ClCCl.ClCCl.S=C1N(C(P(N(CC)CC)C2c3c(c4c2cccc4)cccc3)=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Exploring the chemistry of backbone amino(chloro)phosphanyl-substituted imidazole-2-thiones
Authors of publication	Koner, Abhishek; Serin, Spencer C.; Schnakenburg, Gregor; Patrick, Brian O.; Gates, Derek P.; Streubel, Rainer
Journal of publication	Dalton Trans.
Year of publication	2017
a	20.39 ± 0.002 Å
b	14.3808 ± 0.0014 Å
c	27.503 ± 0.003 Å
α	90°
β	95.164 ± 0.003°
γ	90°
Cell volume	8031.8 ± 1.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0895
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.2011
Weighted residual factors for all reflections included in the refinement	0.2393
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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