Crystallography Open Database

Information card for entry 4131094

Preview

Coordinates	4131094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H66 Cl F12 N7 O2 S2
Calculated formula	C54 H66 Cl F12 N7 O2 S2
Title of publication	Mechanism-Guided Development of a Highly Active Bis-thiourea Catalyst for Anion-Abstraction Catalysis.
Authors of publication	Kennedy, C. Rose; Lehnherr, Dan; Rajapaksa, Naomi S.; Ford, David D.; Park, Yongho; Jacobsen, Eric N.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	41
Pages of publication	13525 - 13528
a	15.7617 ± 0.0003 Å
b	15.7617 ± 0.0003 Å
c	23.1201 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5743.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
241382 (current)	2019-11-25	cif/ Adding structures of 4131079, 4131080, 4131081, 4131082, 4131083, 4131084, 4131085, 4131086, 4131087, 4131088, 4131089, 4131090, 4131091, 4131092, 4131093, 4131094 via cif-deposit CGI script.	4131094.cif