Crystallography Open Database

Information card for entry 4070794

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Structure parameters

Formula	C23 H26 N2 O4 Si
Calculated formula	C23 H26 N2 O4 Si
SMILES	c1(cccc2cccc(c12)[Si](C)(C)CCOC(=O)c1ccc(cc1)N(=O)=O)N(C)C
Title of publication	Structural Investigations into the β-Effect of Pentavalent Silicon
Authors of publication	Spiniello, Marisa; White, Jonathan M.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	5
Pages of publication	994
a	7.5985 ± 0.0011 Å
b	41.416 ± 0.006 Å
c	7.2772 ± 0.0011 Å
α	90°
β	106.158 ± 0.002°
γ	90°
Cell volume	2199.7 ± 0.6 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	403 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.323
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4070794.cif
178596	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/07.	4070794.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070794.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070794.cif
42705	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070794 via cif-deposit CGI script.	4070794.cif