Crystallography Open Database

Information card for entry 7705042

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Structure parameters

Formula	C106 H106 B2 F30 N4 O S2
Calculated formula	C106 H106 B2 F30 N4 O S2
SMILES	[S]([S]=C1N(c2c(cccc2C(C)C)C(C)C)C=C(N1c1c(C(C)C)cccc1C(C)C)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)=C1N(C(=CN1c1c(C(C)C)cccc1C(C)C)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(C(C)C)cccc1C(C)C.O1CCCC1.CCCCCC.C(C)CCCC
Title of publication	Chalcogen complexes of anionic N-heterocyclic carbenes.
Authors of publication	Ho, Luong Phong; Körner, Lukas; Bannenberg, Thomas; Tamm, Matthias
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	38
Pages of publication	13207 - 13217
a	17.063 ± 0.0008 Å
b	17.131 ± 0.001 Å
c	19.491 ± 0.001 Å
α	91.18 ± 0.004°
β	90.88 ± 0.004°
γ	119.76 ± 0.006°
Cell volume	4942.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0976
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.2221
Weighted residual factors for all reflections included in the refinement	0.2285
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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