Crystallography Open Database

Information card for entry 7718537

Preview

Coordinates	7718537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H72 B2 N6 O2 S2
Calculated formula	C61 H72 B2 N6 O2 S2
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	17.886 ± 0.003 Å
b	15.68 ± 0.003 Å
c	20.64 ± 0.003 Å
α	90°
β	110.403 ± 0.008°
γ	90°
Cell volume	5425.4 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1239
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1852
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
300856 (current)	2025-07-06	cif/ Updating files of 7718537, 7718538, 7718539, 7718540, 7718541, 7718542, 7718543 Original log message: Adding full bibliography for 7718537--7718543.cif.	7718537.cif
299322	2025-04-18	cif/ Adding structures of 7718537, 7718538, 7718539, 7718540, 7718541, 7718542, 7718543 via cif-deposit CGI script.	7718537.cif