Crystallography Open Database

Information card for entry 1572158

Preview

Coordinates	1572158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H50 Ca2 Cl4 I2 N8 O4
Calculated formula	C38 H50 Ca2 Cl4 I2 N8 O4
SMILES	I[Ca]123([O]([C@@H](C(n4[n]2c(cc4C)C)n2[n]1c(cc2C)C)c1ccccc1)[Ca]12(I)([O]3[C@H](C(n3[n]2c(cc3C)C)n2[n]1c(cc2C)C)c1ccccc1)[OH2])[OH2].ClCCl.ClCCl
Title of publication	Calcium-catalysed ring-opening copolymerisation of epoxides and cyclic anhydrides
Authors of publication	Francés-Poveda, Enrique; Martínez de Sarasa Buchaca, Marc; Moya-López, Carmen; Vitorica-Yrezabal, Iñigo J.; López-Solera, Isabel; Castro-Osma, José A.; la Cruz-Martínez, Felipe de; Lara-Sánchez, Agustín
Journal of publication	Polymer Chemistry
Year of publication	2024
Journal volume	15
Journal issue	32
Pages of publication	3238 - 3245
a	9.505 ± 0.003 Å
b	10.99 ± 0.003 Å
c	12.918 ± 0.005 Å
α	106.384 ± 0.011°
β	100.446 ± 0.011°
γ	93.892 ± 0.01°
Cell volume	1263 ± 0.7 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.0589
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
294644 (current)	2024-09-06	cif/ Updating files of 1572157, 1572158 Original log message: Adding full bibliography for 1572157--1572158.cif.	1572158.cif
293521	2024-07-24	cif/ Adding structures of 1572157, 1572158 via cif-deposit CGI script.	1572158.cif