Crystallography Open Database

Information card for entry 7060017

Preview

Coordinates	7060017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H41 B2 F8 Fe4 N3 S2
Calculated formula	C38 H41 B2 F8 Fe4 N3 S2
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	22.5056 ± 0.0013 Å
b	9.8715 ± 0.0004 Å
c	20.6103 ± 0.0009 Å
α	90°
β	116.551 ± 0.002°
γ	90°
Cell volume	4096 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1469
Residual factor for significantly intense reflections	0.0926
Weighted residual factors for significantly intense reflections	0.2032
Weighted residual factors for all reflections included in the refinement	0.2372
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7060017.cif
256821	2020-09-29	cif/ Adding structures of 7060017, 7060018, 7060019 via cif-deposit CGI script.	7060017.cif