Crystallography Open Database

Information card for entry 7131837

Preview

Coordinates	7131837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 B Br Fe
Calculated formula	C16 H14 B Br Fe
SMILES	[Fe]12345678([c]9(B(Br)c%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Linear and macrocyclic oligo(<i>p</i>-phenylene iminoboranes) with ferrocenyl side groups - observation of selective, non-templated macrocyclization.
Authors of publication	Schneider, Johannes S.; Krummenacher, Ivo; Braunschweig, Holger; Helten, Holger
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	54
Pages of publication	8408 - 8411
a	8.92 ± 0.004 Å
b	11.581 ± 0.003 Å
c	13.82 ± 0.003 Å
α	90°
β	100.5 ± 0.03°
γ	90°
Cell volume	1403.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.033
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
284778 (current)	2023-07-05	cif/ Adding structures of 7131834, 7131835, 7131836, 7131837 via cif-deposit CGI script.	7131837.cif