Crystallography Open Database

Information card for entry 4066544

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Structure parameters

Chemical name	Zr{N(CH2CH2NSO2ArF)3}(NMe2)
Formula	C32 H27 F18 N5 O6 S3 Zr
Calculated formula	C32 H27 F18 N5 O6 S3 Zr
SMILES	[Zr]123456([N](=S(O5)(=O)c5cc(cc(c5)C(F)(F)F)C(F)(F)F)CC[N]3(CC[N]1=S(O6)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CC[N]2=S(O4)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N(C)C
Title of publication	Ligand Variations in New Sulfonamide-Supported Group 4 Ring-Opening Polymerization Catalysts
Authors of publication	Schwarz, Andrew D.; Herbert, Katherine R.; Paniagua, Cristina; Mountford, Philip
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	18
Pages of publication	4171
a	39.3524 ± 0.0006 Å
b	13.9389 ± 0.0002 Å
c	15.1909 ± 0.0003 Å
α	90°
β	96.7558 ± 0.0006°
γ	90°
Cell volume	8274.8 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
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	0.0972
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for all reflections	0.0896
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.2672
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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