Crystallography Open Database

Information card for entry 4086167

Preview

Coordinates	4086167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H34 Mg N4
Calculated formula	C23 H34 Mg N4
SMILES	[Mg]123456([n]7n(c(cc7C)C)C(n7[n]1c(cc7C)C)C([c]12[cH]6[cH]5[cH]4[cH]31)C(C)(C)C)CC
Title of publication	New Racemic and Single Enantiopure Hybrid Scorpionate/Cyclopentadienyl Magnesium and Zinc Initiators for the Stereoselective ROP of Lactides
Authors of publication	Honrado, Manuel; Otero, Antonio; Fernández-Baeza, Juan; Sánchez-Barba, Luis F.; Garcés, Andrés; Lara-Sánchez, Agustín; Martínez-Ferrer, Jaime; Sobrino, Sonia; Rodríguez, Ana M.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	13
Pages of publication	3196
a	9.835 ± 0.003 Å
b	24.651 ± 0.008 Å
c	10.215 ± 0.003 Å
α	90°
β	109.539 ± 0.005°
γ	90°
Cell volume	2333.9 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.1108
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
152776 (current)	2015-08-05	cif/ Adding structures of 4086167, 4086168, 4086169 via cif-deposit CGI script.	4086167.cif