Crystallography Open Database

Information card for entry 1572432

Preview

Coordinates	1572432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H0.25 O3 W
Calculated formula	C43 H58 O3 W
SMILES	[W]1234(Oc5c(c6c(C=2CCCCCC[C]4#[C]3C(C)(C)C)c(ccc6)c2c(O1)c(ccc2)C(C)(C)C)cccc5C(C)(C)C)[O](CC)CC
Title of publication	Snapshot of cyclooctyne ring-opening to a tethered alkylidene cyclic polymer catalyst.
Authors of publication	Hurst, Javier M.; Yadav, Rinku; Boeck, Parker T.; Ghiviriga, Ion; Brantley, ChristiAnna L; Dobrzycki, Łukasz; Veige, Adam S.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	38
Pages of publication	15873 - 15879
a	12.2551 ± 0.0006 Å
b	14.4674 ± 0.0007 Å
c	20.7849 ± 0.001 Å
α	90°
β	96.471 ± 0.002°
γ	90°
Cell volume	3661.7 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0312
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.0488
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
295212 (current)	2024-10-06	cif/ Updating files of 1572430, 1572431, 1572432 Original log message: Adding full bibliography for 1572430--1572432.cif.	1572432.cif
294299	2024-08-31	cif/ Adding structures of 1572430, 1572431, 1572432 via cif-deposit CGI script.	1572432.cif