Crystallography Open Database

Information card for entry 8105922

Preview

Coordinates	8105922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 B F2 Fe I4 N3
Calculated formula	C18 H19 B F2 Fe I4 N3
SMILES	[B]1(F)(F)[n]2c(=C(c3cc[nH+]cc3)c3c(cc(C)n13)C)c(cc2C)C.[Fe](I)(I)(I)[I-]
Title of publication	Crystal structure of 4-(5,5-difluoro-1,3,7,9-tetramethyl-3H,5H-5λ4-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-10-yl)pyridin-1-ium tetraiodidoferrate(III), C18H19BF2FeI4N3
Authors of publication	Gao, Yan; Xiao, Zhiyin; Zhang, Peipei; Xiang, Yali; Wang, Wei; Hu, Haimeng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	5
Pages of publication	1015 - 1016
a	8.2997 ± 0.0003 Å
b	11.818 ± 0.0009 Å
c	14.0849 ± 0.0007 Å
α	106.388 ± 0.005°
β	101.841 ± 0.004°
γ	95.2 ± 0.004°
Cell volume	1280.87 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
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
278689 (current)	2022-10-21	cif/ Adding structures of 8105922 via cif-deposit CGI script.	8105922.cif