Crystallography Open Database

Information card for entry 1541906

1541905 << 1541906 >> 1541907

Preview

Coordinates	1541906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H55 Al F3 N3 O
Calculated formula	C51 H55 Al F3 N3 O
SMILES	[AlH]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
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	11.2001 ± 0.0002 Å
b	12.4244 ± 0.0002 Å
c	18.0337 ± 0.0003 Å
α	101.41 ± 0.0007°
β	98.4568 ± 0.0006°
γ	114.494 ± 0.0007°
Cell volume	2163.42 ± 0.07 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	0.047
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	1541906.cif
173541	2016-01-06	cif/ Adding structures of 1541905, 1541906 via cif-deposit CGI script.	1541906.cif