Crystallography Open Database

Information card for entry 1573847

Preview

Coordinates	1573847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 B3 N2 O3
Calculated formula	C23 H21 B3 N2 O3
Title of publication	Borate-catalysed direct amidation reactions of coordinating substrates.
Authors of publication	Procter, Richard J.; Alamillo-Ferrer, Carla; Shabbir, Usman; Britton, Phyllida; Bučar, Dejan-Krešimir; Dumon, Alexandre S.; Rzepa, Henry S.; Burés, Jordi; Whiting, Andrew; Sheppard, Tom D.
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	11
Pages of publication	4718 - 4724
a	6.81856 ± 0.00004 Å
b	18.79523 ± 0.00011 Å
c	32.85532 ± 0.00019 Å
α	90°
β	90°
γ	90°
Cell volume	4210.62 ± 0.04 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298811 (current)	2025-04-05	cif/ Updating files of 1573847 Original log message: Adding full bibliography for 1573847.cif.	1573847.cif
297591	2025-02-05	cif/ Adding structures of 1573847 via cif-deposit CGI script.	1573847.cif