Crystallography Open Database

Information card for entry 1559800

Preview

Coordinates	1559800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H55 Ca N6 O3 P Si2
Calculated formula	C47 H55 Ca N6 O3 P Si2
SMILES	[Ca]12([n]3n(c(cc3C)C)C(n3[n]1c(cc3C)C)P(=[N]2c1ccccc1)(c1ccccc1)c1ccccc1)(N([Si](C)(C)C)[Si](C)(C)C)[O]1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Stereoselective polymerization of rac-lactide catalyzed by zwitterionic calcium complexes
Authors of publication	Liu, Na; Liu, Doudou; Liu, Bo; Zhang, Hao; Cui, Dongmei
Journal of publication	Polymer Chemistry
Year of publication	2021
Journal volume	12
Journal issue	10
Pages of publication	1518 - 1525
a	11.2638 ± 0.0009 Å
b	12.9788 ± 0.001 Å
c	17.8234 ± 0.0014 Å
α	93.419 ± 0.001°
β	100.831 ± 0.001°
γ	95.152 ± 0.001°
Cell volume	2541 ± 0.3 Å³
Cell temperature	184.5 ± 0.2 K
Ambient diffraction temperature	184.5 ± 0.2 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	0.1095
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.2092
Weighted residual factors for all reflections included in the refinement	0.2303
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
263858 (current)	2021-04-05	cif/ Updating files of 1559799, 1559800 Original log message: Adding full bibliography for 1559799--1559800.cif.	1559800.cif
259926	2020-12-16	cif/ Adding structures of 1559799, 1559800 via cif-deposit CGI script.	1559800.cif