Crystallography Open Database

Information card for entry 1575037

Preview

Coordinates	1575037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H63 B N2 Zn
Calculated formula	C43 H63 B N2 Zn
Title of publication	Ligand non-innocence and an unusual σ-bond metathesis step enables catalytic borylation using 9-borabicyclo-[3.3.1]-nonane
Authors of publication	Bisai, Milan Kumar; Łosiewicz, Justyna; Nichol, Gary S.; Dominey, Andrew P.; Thomas, Stephen P.; Macgregor, Stuart A.; Ingleson, Michael J.
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	21
Pages of publication	9255 - 9263
a	12.7925 ± 0.0004 Å
b	24.0811 ± 0.0007 Å
c	13.5539 ± 0.0005 Å
α	90°
β	107.123 ± 0.002°
γ	90°
Cell volume	3990.3 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0297
Weighted residual factors for all reflections included in the refinement	0.0335
Goodness-of-fit parameter for all reflections included in the refinement	1.0862
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
300333 (current)	2025-07-04	cif/ Adding structures of 1575032, 1575033, 1575034, 1575035, 1575036, 1575037 via cif-deposit CGI script.	1575037.cif