Crystallography Open Database

Information card for entry 4086168

Preview

Coordinates	4086168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.5 H44 Mg N4 Si
Calculated formula	C28.5 H44 Mg N4 Si
SMILES	[Mg]123456([n]7n(c(cc7C)C)C(n7[n]1c(cc7C)C)C([c]12[cH]3[cH]4[cH]5[cH]61)C(C)(C)C)C[Si](C)(C)C.c1(ccccc1)C
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	19.103 ± 0.0014 Å
b	24.4642 ± 0.0017 Å
c	25.053 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	11708.3 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	0.883
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4086168.cif
152776	2015-08-05	cif/ Adding structures of 4086167, 4086168, 4086169 via cif-deposit CGI script.	4086168.cif