Crystallography Open Database

Information card for entry 1557966

Preview

Coordinates	1557966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H80 Cl2 N2 O2 Sc2 Si2
Calculated formula	C50 H80 Cl2 N2 O2 Sc2 Si2
SMILES	C1c2ccc(cc2[N](C)(C)[Sc]23451([c]1([c]2([c]3([c]4([c]51C)C)C)C)[Si](C)(C)C)([O]1CCCC1)Cl)c1ccc2c(c1)[N](C)(C)[Sc]1345(C2)([c]2([c]1([c]3([c]4([c]52C)C)C)C)[Si](C)(C)C)([O]1CCCC1)Cl
Title of publication	Binuclear Scandium Initiators for the Syndiospecific Triblock Copolymerization of Styrene with ε-Caprolactone
Authors of publication	Wang, Yang; Zhou, Chulu; Cheng, Jianhua
Journal of publication	Macromolecules
Year of publication	2020
a	11.2926 ± 0.0014 Å
b	14.8104 ± 0.0018 Å
c	16.26 ± 0.002 Å
α	79.75 ± 0.003°
β	89.746 ± 0.002°
γ	77.906 ± 0.003°
Cell volume	2615.1 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1509
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1594
Weighted residual factors for all reflections included in the refinement	0.1995
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
251331 (current)	2020-04-30	cif/ Adding structures of 1557965, 1557966 via cif-deposit CGI script.	1557966.cif