Crystallography Open Database

Information card for entry 1550799

Preview

Coordinates	1550799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H56 Br4 N2 O8 Zr2
Calculated formula	C38 H56 Br4 N2 O8 Zr2
SMILES	[Zr]123([O](C(C)C)[Zr]4(Oc5c(cc(Br)cc5Br)C=[N]4C5=C([N]2=Cc2c(O1)c(Br)cc(Br)c2)CCCC5)([O]3C(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C
Title of publication	Salen complexes of zirconium and hafnium: synthesis, structural characterization and polymerization studies
Authors of publication	Mandal, Mrinmay; Ramkumar, Venkatachalam; Chakraborty, Debashis
Journal of publication	Polymer Chemistry
Year of publication	2019
Journal volume	10
Journal issue	25
Pages of publication	3444
a	10.3571 ± 0.0004 Å
b	12.8862 ± 0.0006 Å
c	35.6573 ± 0.0014 Å
α	90°
β	96.839 ± 0.002°
γ	90°
Cell volume	4725.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1106
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.1752
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
225342 (current)	2019-11-08	cif/ Updating files of 1550799, 1550800, 1550801, 1550802, 1550803, 1550804 Original log message: Adding full bibliography for 1550799--1550804.cif.	1550799.cif
214371	2019-03-27	cif/ Adding structures of 1550799, 1550800, 1550801, 1550802, 1550803, 1550804 via cif-deposit CGI script.	1550799.cif