Crystallography Open Database

Information card for entry 4514352

Preview

Coordinates	4514352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H27 Fe N3 O S4
Calculated formula	C31 H27 Fe N3 O S4
SMILES	[Fe]123(Sc4ccccc4[N]2=Cc2c([S]1C)cccc2)(Sc1ccccc1[N]3=Cc1c(SC)cccc1)C#[O].N#CC
Title of publication	Efficient and Selective Iron-Complex-Catalyzed Hydroboration of Aldehydes
Authors of publication	Das, Uttam K.; Higman, Carolyn S.; Gabidullin, Bulat; Hein, Jason E.; Baker, R. Tom
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	2
Pages of publication	1076
a	11.0218 ± 0.0004 Å
b	16.5594 ± 0.0006 Å
c	17.2264 ± 0.0007 Å
α	76.1184 ± 0.0015°
β	89.3326 ± 0.0015°
γ	82.0211 ± 0.0015°
Cell volume	3021.9 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
251896 (current)	2020-05-08	cif/4 Fixing Z values and formulae	4514352.cif
206133	2018-02-04	cif/ Updating files of 4514352, 4514353, 4514354 Original log message: Adding full bibliography for 4514352--4514354.cif.	4514352.cif
205083	2018-01-12	cif/ Adding structures of 4514352 via cif-deposit CGI script.	4514352.cif