Crystallography Open Database

Information card for entry 8105661

Preview

Coordinates	8105661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 B F4 Fe N6
Calculated formula	C21 H25 B F4 Fe N6
SMILES	[Fe]123456789[cH]%10[cH]1[cH]2[cH]3[c]4%10Cn1cc(CCCCc2cn(C[c]35[cH]6[cH]7[cH]8[cH]93)n[n+]2C)nn1.[B](F)(F)(F)[F-]
Title of publication	Crystal structure of 3-methyl-cyclobis(1-(1,1′-ferrocenylmethyl)-4-butyl-1H-1,2,3-triazole) tetrafluoroborate, C21H25FeN6⋅BF4
Authors of publication	Xu, Jianghua; Li, Jian; Ling, Yun; Xu, Bo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	3
Pages of publication	409 - 410
a	9.6166 ± 0.0005 Å
b	10.8331 ± 0.0006 Å
c	11.0982 ± 0.0006 Å
α	90°
β	105.997 ± 0.002°
γ	90°
Cell volume	1111.41 ± 0.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
276732 (current)	2022-07-08	cif/ Adding structures of 8105661 via cif-deposit CGI script.	8105661.cif