Crystallography Open Database

Information card for entry 4127297

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Structure parameters

Formula	C37 H32 O2 Si2
Calculated formula	C37 H32 O2 Si2
SMILES	[Si](OCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Selective Conversion of Carbon Dioxide to Formaldehyde via a Bis(silyl)acetal: Incorporation of Isotopically Labeled C<sub>1</sub> Moieties Derived from Carbon Dioxide into Organic Molecules.
Authors of publication	Rauch, Michael; Strater, Zack; Parkin, Gerard
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	20.2043 ± 0.0014 Å
b	9.6506 ± 0.0007 Å
c	15.8482 ± 0.0011 Å
α	90°
β	91.3622 ± 0.0011°
γ	90°
Cell volume	3089.3 ± 0.4 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	4
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	0.089
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4127297.cif
219565	2019-10-28	cif/ Adding structures of 4127297 via cif-deposit CGI script.	4127297.cif