Crystallography Open Database

Information card for entry 1554624

Preview

Coordinates	1554624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H58 B Co Fe S3
Calculated formula	C48 H58 B Co Fe S3
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Co]123456([Fe]789%10%11%12([S]1CC[S]8CC[S]27)[c]1([c]%12([c]%11([c]%10([c]91C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)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	20.2817 ± 0.0011 Å
b	17.2944 ± 0.0009 Å
c	12.4241 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4357.9 ± 0.4 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0862
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
237875 (current)	2019-11-24	cif/ Adding structures of 1554620, 1554621, 1554622, 1554623, 1554624, 1554625, 1554626 via cif-deposit CGI script.	1554624.cif