Crystallography Open Database

Information card for entry 1554625

Preview

Coordinates	1554625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H56 B Co Fe S3
Calculated formula	C47 H56 B Co Fe S3
SMILES	[Co]123456([Fe]789%10%11%12([S]1CC[S]8CC[S]27)[c]1([c]9([c]%11(C)[c]%12[c]%101C)C)C)[c]1([c]6([c]4([c]3([c]51C)C)C)C)C.c1cc(ccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
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	20.576 ± 0.002 Å
b	16.9755 ± 0.0019 Å
c	12.0227 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4199.4 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0589
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	1554625.cif