Crystallography Open Database

Information card for entry 4513823

Preview

Coordinates	4513823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 F3 Ir N3 O3 S
Calculated formula	C27 H31 F3 Ir N3 O3 S
Title of publication	A Prolific Catalyst for Selective Conversion of Neat Glycerol to Lactic Acid
Authors of publication	Lu, Zhiyao; Demianets, Ivan; Hamze, Rasha; Terrile, Nicholas J.; Williams, Travis J.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	3
Pages of publication	2014
a	11.0313 ± 0.0004 Å
b	26.4631 ± 0.0009 Å
c	19.9865 ± 0.0007 Å
α	90°
β	98.415 ± 0.001°
γ	90°
Cell volume	5771.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
181425 (current)	2016-04-04	cif/ Updating files of 4513822, 4513823, 4513824 Original log message: Adding full bibliography for 4513822--4513824.cif.	4513823.cif
176796	2016-02-21	cif/ Adding structures of 4513823 via cif-deposit CGI script.	4513823.cif