Crystallography Open Database

Information card for entry 4131093

Preview

Coordinates	4131093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H70 Cl F14 N7 O6 S2
Calculated formula	C64 H70 Cl F14 N7 O6 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	14.3464 ± 0.0002 Å
b	14.3464 ± 0.0002 Å
c	28.5097 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	5081.7 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4131093.cif