Crystallography Open Database

Information card for entry 7060018

Preview

Coordinates	7060018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 Fe N2 O
Calculated formula	C12 H10 Fe N2 O
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	9.076 ± 0.005 Å
b	8.347 ± 0.004 Å
c	13.309 ± 0.009 Å
α	90°
β	108.19 ± 0.02°
γ	90°
Cell volume	957.9 ± 1 Å³
Cell temperature	199.99 K
Ambient diffraction temperature	199.99 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0979
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1978
Weighted residual factors for all reflections included in the refinement	0.2183
Goodness-of-fit parameter for all reflections included in the refinement	1.199
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.	7060018.cif
256821	2020-09-29	cif/ Adding structures of 7060017, 7060018, 7060019 via cif-deposit CGI script.	7060018.cif