Crystallography Open Database

Information card for entry 1572772

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Coordinates	1572772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H35 B Br N
Calculated formula	C23 H35 B Br N
Title of publication	Arene extrusion as an approach to reductive elimination at boron: implication of carbene-ligated haloborylene as a transient reactive intermediate.
Authors of publication	Zhang, Chonghe; Gilliard, Jr, Robert J; Cummins, Christopher C.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	43
Pages of publication	17873 - 17880
a	12.1571 ± 0.0005 Å
b	13.5618 ± 0.0007 Å
c	25.839 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4260.1 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0435
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
296370 (current)	2024-12-06	cif/ Updating files of 1572763, 1572764, 1572765, 1572766, 1572767, 1572768, 1572769, 1572770, 1572771, 1572772 Original log message: Adding full bibliography for 1572763--1572772.cif.	1572772.cif
295024	2024-10-04	cif/ Adding structures of 1572763, 1572764, 1572765, 1572766, 1572767, 1572768, 1572769, 1572770, 1572771, 1572772 via cif-deposit CGI script.	1572772.cif