Crystallography Open Database

Information card for entry 1541905

1541904 << 1541905 >> 1541906

Preview

Coordinates	1541905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H60 Al F6 N3 O2
Calculated formula	C59 H60 Al F6 N3 O2
SMILES	[Al]12([N](c3c(cccc3C(C)C)C(C)C)=C(c3ccccc3)C3N1C(C=CC=3)=C([NH]2c1c(cccc1C(C)C)C(C)C)c1ccccc1)(OCc1ccc(cc1)C(F)(F)F)OCc1ccc(cc1)C(F)(F)F
Title of publication	A pendant proton shuttle on [Fe4N(CO)12]−alters product selectivity in formate vs. H2production via the hydride [H‒Fe4N(CO)12]−
Authors of publication	Loewen, Natalia D.; Thompson, Emily J.; Kagan, Michael; Banales, Carolina L.; Myers, Thomas W.; Fettinger, James C.; Berben, Louise A.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	4
Pages of publication	2728
a	10.2264 ± 0.0003 Å
b	15.4589 ± 0.0004 Å
c	17.0819 ± 0.0004 Å
α	73.0848 ± 0.0012°
β	88.2081 ± 0.0014°
γ	86.3652 ± 0.0014°
Cell volume	2578.2 ± 0.12 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0505
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181583 (current)	2016-04-05	cif/ Updating files of 1541905, 1541906 Original log message: Adding full bibliography for 1541905--1541906.cif.	1541905.cif
173541	2016-01-06	cif/ Adding structures of 1541905, 1541906 via cif-deposit CGI script.	1541905.cif