Crystallography Open Database

Information card for entry 7718543

Preview

Coordinates	7718543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H94 B2 N6 O2
Calculated formula	C96 H94 B2 N6 O2
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	14.7375 ± 0.0007 Å
b	22.0921 ± 0.0011 Å
c	24.4726 ± 0.0013 Å
α	90°
β	101.945 ± 0.002°
γ	90°
Cell volume	7795.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0946
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	7718543.cif
299322	2025-04-18	cif/ Adding structures of 7718537, 7718538, 7718539, 7718540, 7718541, 7718542, 7718543 via cif-deposit CGI script.	7718543.cif