Crystallography Open Database

Information card for entry 1554182

Preview

Coordinates	1554182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H57 Cl4 Cr N2 O2
Calculated formula	C36 H57 Cl4 Cr N2 O2
SMILES	C1c2cc(cc(c2O[Cr]23([N]41CC[N]2(Cc1c([OH]3)c(cc(c1)C(C)(C)C)C(C)(C)C)CCC4)(Cl)Cl)C(C)(C)C)C(C)(C)C.C(Cl)Cl
Title of publication	Chromium Amino-bis(phenolate) Complexes as Catalysts for Ring-Opening Polymerization of Cyclohexene Oxide
Authors of publication	Ambrose, Kenson; Murphy, Jennifer N.; Kozak, Christopher M.
Journal of publication	Macromolecules
Year of publication	2019
Journal volume	52
Journal issue	19
Pages of publication	7403
a	18.5813 ± 0.0004 Å
b	10.9133 ± 0.0002 Å
c	20.917 ± 0.0004 Å
α	90°
β	105.725 ± 0.002°
γ	90°
Cell volume	4082.87 ± 0.15 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0672
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.1618
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
236739 (current)	2019-11-24	cif/ Adding structures of 1554182 via cif-deposit CGI script.	1554182.cif