Crystallography Open Database

Information card for entry 1572764

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Coordinates	1572764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H70 B Cl N2
Calculated formula	C44 H70 B Cl N2
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	11.6102 ± 0.0004 Å
b	20.6129 ± 0.0008 Å
c	16.4977 ± 0.0005 Å
α	90°
β	95.399 ± 0.001°
γ	90°
Cell volume	3930.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0478
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
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.	1572764.cif
295024	2024-10-04	cif/ Adding structures of 1572763, 1572764, 1572765, 1572766, 1572767, 1572768, 1572769, 1572770, 1572771, 1572772 via cif-deposit CGI script.	1572764.cif