Crystallography Open Database

Information card for entry 4514354

Preview

Coordinates	4514354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H36 Fe N3 O3 P S4
Calculated formula	C33 H36 Fe N3 O3 P S4
SMILES	[Fe]123(Sc4ccccc4[N]2=C(c2ccccc2SC)C(=[N]3c2c(S1)cccc2)c1ccccc1SC)[P](OC)(OC)OC.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	28.2857 ± 0.0008 Å
b	7.9962 ± 0.0002 Å
c	15.1492 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3426.42 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.0545
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.288
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
206133 (current)	2018-02-04	cif/ Updating files of 4514352, 4514353, 4514354 Original log message: Adding full bibliography for 4514352--4514354.cif.	4514354.cif
205085	2018-01-12	cif/ Adding structures of 4514354 via cif-deposit CGI script.	4514354.cif