Crystallography Open Database

Information card for entry 1552834

Preview

Coordinates	1552834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H39 P
Calculated formula	C42 H39 P
SMILES	P(C)(C(c1ccccc1)c1ccccc1)c1c(cc(cc1CC(c1ccccc1)(c1ccccc1)c1ccccc1)C)C
Title of publication	An Addition‒Isomerization Mechanism for the Anionic Polymerization of MesP═CPh2 and m-XylP═CPh2
Authors of publication	Rawe, Benjamin W.; Priegert, Andrew M.; Wang, Shuai; Schiller, Carl; Gerke, Sonja; Gates, Derek P.
Journal of publication	Macromolecules
Year of publication	2018
Journal volume	51
Journal issue	7
Pages of publication	2621
a	9.879 ± 0.0012 Å
b	12.3423 ± 0.0014 Å
c	15.4553 ± 0.0017 Å
α	104.703 ± 0.005°
β	101.12 ± 0.005°
γ	112.177 ± 0.004°
Cell volume	1597.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
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
227468 (current)	2019-11-12	cif/ Adding structures of 1552834, 1552835 via cif-deposit CGI script.	1552834.cif