Crystallography Open Database

Information card for entry 4129345

Preview

Coordinates	4129345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H84 Li2 N2 O4 Si4
Calculated formula	C39 H84 Li2 N2 O4 Si4
SMILES	C[O]1[Li]23[CH]4([Li]5([CH]2([Si@](C2CCCCC2)(N2CCC[C@H]2C[O]5C)[O]3C)[Si](C)(C)C)[O](C[C@@H]2CCCN2[Si@]14C1CCCCC1)C)[Si](C)(C)C.CCCCC
Title of publication	Stereocontrol in nucleophilic substitution reactions at silicon: the role of permutation in generating silicon-centered chirality.
Authors of publication	Bauer, Jonathan O.; Strohmann, Carsten
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	13
Pages of publication	4304 - 4307
a	14.2611 ± 0.0006 Å
b	17.3092 ± 0.0005 Å
c	18.8689 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4657.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1
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
240080 (current)	2019-11-25	cif/ Adding structures of 4129345 via cif-deposit CGI script.	4129345.cif