Crystallography Open Database

Information card for entry 7706315

Preview

Coordinates	7706315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H78 Fe2 N6 S2
Calculated formula	C51 H78 Fe2 N6 S2
SMILES	[Fe]1234[Fe]5(S1)(S2)N1C(=CC(=[N]5Cc2c(c5c(c(C[N]4=C(C=C(N3Cc3c(c(c(c(c3CC)C/N=C(/C=C(\NC5)C)C)CC)C1)CC)C)C)c2CC)CC)CC)C)C.CCCCCC
Title of publication	Cleavage of cluster iron-sulfide bonds in cyclophane-coordinated Fe<sub>n</sub>S<sub>m</sub> complexes.
Authors of publication	Buratto, William R.; Ferreira, Ricardo B.; Catalano, Vincent J.; García-Serres, Ricardo; Murray, Leslie J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	3
Pages of publication	816 - 821
a	12.5051 ± 0.0003 Å
b	12.9415 ± 0.0004 Å
c	15.0445 ± 0.0004 Å
α	89.953 ± 0.001°
β	87.636 ± 0.001°
γ	80.64 ± 0.001°
Cell volume	2400.22 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
261699 (current)	2021-02-05	cif/ Updating files of 7706315 Original log message: Adding full bibliography for 7706315.cif.	7706315.cif
260588	2021-01-07	cif/ Adding structures of 7706315 via cif-deposit CGI script.	7706315.cif