Crystallography Open Database

Information card for entry 7042747

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Coordinates	7042747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H75 F N5 O0.5 S3 Zr
Calculated formula	C59 H75 F N5 O0.5 S3 Zr
Title of publication	Highly Thermally Stable and Robust Enantiopure NNN-Scorpionate Zirconium Initiators for the Controlled Ring-Opening Polymerization of rac-Lactide
Authors of publication	Otero, Antonio; fernandez, juan; garces, andres; SÁNCHEZ-BARBA MERLO, LUIS FERNANDO; lara, agustin; martinez-Ferrer, Jaime; Carrion, Maria Prado; Rodríguez, Ana María
Journal of publication	Dalton Trans.
Year of publication	2017
a	9.9418 ± 0.0003 Å
b	28.5201 ± 0.0008 Å
c	10.9256 ± 0.0003 Å
α	90°
β	102.641 ± 0.002°
γ	90°
Cell volume	3022.77 ± 0.15 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1801
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.1764
Weighted residual factors for all reflections included in the refinement	0.2288
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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