Crystallography Open Database

Information card for entry 4132183

Preview

Coordinates	4132183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H36 S3
Calculated formula	C39 H36 S3
SMILES	S(c1c(c(Sc2ccc(cc2)C#CC)c(c(Sc2ccc(cc2)C#CC)c1CC)CC)CC)c1ccc(cc1)C#CC
Title of publication	Product Distribution from Precursor Bite Angle Variation in Multitopic Alkyne Metathesis: Evidence for a Putative Kinetic Bottleneck.
Authors of publication	Moneypenny, 2nd, Timothy P; Yang, Anna; Walter, Nathan P.; Woods, Toby J.; Gray, Danielle L.; Zhang, Yang; Moore, Jeffrey S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	17
Pages of publication	5825 - 5833
a	13.9615 ± 0.0006 Å
b	14.7481 ± 0.0006 Å
c	16.6133 ± 0.0007 Å
α	90°
β	103.869 ± 0.0015°
γ	90°
Cell volume	3321 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242211 (current)	2019-11-26	cif/ Adding structures of 4132183, 4132184, 4132185 via cif-deposit CGI script.	4132183.cif