Crystallography Open Database

Information card for entry 1543316

Preview

Coordinates	1543316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H42 B Fe N8 O2
Calculated formula	C47 H42 B Fe N8 O2
SMILES	[Fe]12(OC(=O)c3ccccc3)([n]3n(c(C)cc3c3ccccc3)[BH](n3[n]1c(c1ccccc1)cc3C)n1[n]2c(c2ccccc2)cc1C)n1nc(c2ccccc2)cc1C
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	12.6392 ± 0.0006 Å
b	12.6903 ± 0.0006 Å
c	16.0016 ± 0.0007 Å
α	67.251 ± 0.001°
β	75.265 ± 0.001°
γ	79.591 ± 0.001°
Cell volume	2279.31 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0438
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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.	1543316.cif
182916	2016-05-13	cif/ Adding structures of 1543315, 1543316 via cif-deposit CGI script.	1543316.cif