Crystallography Open Database

Information card for entry 7718539

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Coordinates	7718539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H31 B N4 S
Calculated formula	C28 H31 B N4 S
Title of publication	CO and CS bond activation by an annulated 1,4,2-diazaborole.
Authors of publication	Pattathil, Vignesh; Pranckevicius, Conor
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	20
Pages of publication	8169 - 8173
a	9.4822 ± 0.0004 Å
b	11.9253 ± 0.0005 Å
c	12.6868 ± 0.0005 Å
α	62.253 ± 0.001°
β	75.281 ± 0.001°
γ	83.121 ± 0.001°
Cell volume	1227.97 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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