Crystallography Open Database

Information card for entry 1573068

Preview

Coordinates	1573068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H53 I N4 Zn
Calculated formula	C30 H39 I N4 Zn
SMILES	I[Zn]1([n]2ccc(N(C)C)cc2)[N](=C(C=C(N1c1c(C)cc(cc1C)C)C)C)c1c(cc(cc1C)C)C
Title of publication	Zinc borylation and reduction by a diborane(4) species <i>via</i> B-O bond formation.
Authors of publication	Griffin, Liam P.; Aldridge, Simon
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	46
Pages of publication	19577 - 19582
a	8.6093 ± 0.0001 Å
b	29.1368 ± 0.0003 Å
c	14.2475 ± 0.0002 Å
α	90°
β	91.376 ± 0.001°
γ	90°
Cell volume	3572.92 ± 0.07 Å³
Cell temperature	149.98 ± 0.16 K
Ambient diffraction temperature	149.98 ± 0.16 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	0.0286
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
296411 (current)	2024-12-06	cif/ Updating files of 1573067, 1573068, 1573069, 1573070, 1573071 Original log message: Adding full bibliography for 1573067--1573071.cif.	1573068.cif
295783	2024-11-06	cif/ Adding structures of 1573067, 1573068, 1573069, 1573070, 1573071 via cif-deposit CGI script.	1573068.cif