Crystallography Open Database

Information card for entry 1543315

Preview

Coordinates	1543315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H33 B Fe N6 O3
Calculated formula	C38 H33 B Fe N6 O3
SMILES	[Fe]123([n]4n(c(cc4c4ccccc4)C)[BH](n4[n]1c(c1ccccc1)cc4C)n1[n]2c(cc1C)c1ccccc1)[O]=C(C(=O)O3)c1ccccc1
Title of publication	Aerobic alcohol oxidation and oxygen atom transfer reactions catalyzed by a nonheme iron(ii)‒α-keto acid complex
Authors of publication	Sheet, Debobrata; Paine, Tapan Kanti
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	8
Pages of publication	5322
a	17.503 ± 0.0017 Å
b	10.588 ± 0.001 Å
c	36.844 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6828 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1405
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
185158 (current)	2016-08-07	cif/ Updating files of 1543315, 1543316 Original log message: Adding full bibliography for 1543315--1543316.cif.	1543315.cif
182916	2016-05-13	cif/ Adding structures of 1543315, 1543316 via cif-deposit CGI script.	1543315.cif