Crystallography Open Database

Information card for entry 7718541

Preview

Coordinates	7718541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36 B N3 O
Calculated formula	C34 H36 B N3 O
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	16.2727 ± 0.0006 Å
b	8.0712 ± 0.0003 Å
c	21.5149 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2825.77 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7718541.cif
299322	2025-04-18	cif/ Adding structures of 7718537, 7718538, 7718539, 7718540, 7718541, 7718542, 7718543 via cif-deposit CGI script.	7718541.cif