Crystallography Open Database

Information card for entry 7060019

Preview

Coordinates	7060019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 B2 F8 Fe3 N2 S2
Calculated formula	C28 H32 B2 F8 Fe3 N2 S2
SMILES	C1[Fe]234567([cH]8[cH]2[cH]3[cH]4[c]58C)[Fe]2345(C#[N][c]89[cH]%10[cH]%11[cH]%12[cH]8[Fe]8%13%14%159%10%11%12[cH]9[cH]8[cH]%13[cH]%14[c]%159[N]#1)([cH]1[c]5([cH]4[cH]3[cH]21)C)([S]6CC)[S]7CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Formation of iron(iii)‒thiolate metallocyclophane using a ferrocene-based bis-isocyanide
Authors of publication	Huang, Yen-Chung; Lan, Wan-Yu; Ching, Wei-Min; Hsu, Sodio C. N.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	42
Pages of publication	18242 - 18249
a	10.1086 ± 0.0003 Å
b	10.8254 ± 0.0003 Å
c	28.7588 ± 0.0007 Å
α	90°
β	94.881 ± 0.001°
γ	90°
Cell volume	3135.65 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.0581
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
258902 (current)	2020-11-06	cif/ Updating files of 7060017, 7060018, 7060019 Original log message: Adding full bibliography for 7060017--7060019.cif.	7060019.cif
256821	2020-09-29	cif/ Adding structures of 7060017, 7060018, 7060019 via cif-deposit CGI script.	7060019.cif