Crystallography Open Database

Information card for entry 1554626

Preview

Coordinates	1554626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H59 B Fe Ru S3
Calculated formula	C48 H59 B Fe Ru S3
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[c]12([c]3([c]4([c]5([c]1(C)[Fe]162345[S]2CC[S]6CC[S]1[RuH]13452[c]2([c]1([c]3([c]4([c]52C)C)C)C)C)C)C)C)C
Title of publication	Biomimetic catalytic oxidative coupling of thiols using thiolate-bridged dinuclear metal complexes containing iron in water under mild conditions
Authors of publication	Zhang, Yahui; Yang, Dawei; Li, Ying; Zhao, Xiangyu; Wang, Baomin; Qu, Jingping
Journal of publication	Catalysis Science & Technology
Year of publication	2019
Journal volume	9
Journal issue	22
Pages of publication	6492
a	15.5349 ± 0.0004 Å
b	15.8332 ± 0.0005 Å
c	18.3897 ± 0.0005 Å
α	90°
β	90.694 ± 0.001°
γ	90°
Cell volume	4522.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0426
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
237875 (current)	2019-11-24	cif/ Adding structures of 1554620, 1554621, 1554622, 1554623, 1554624, 1554625, 1554626 via cif-deposit CGI script.	1554626.cif