Crystallography Open Database

Information card for entry 1516745

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Structure parameters

Formula	C38 H42 O2 Si2
Calculated formula	C38 H42 O2 Si2
SMILES	[Si](C)(C)(C(=C(C#CC#C/C(=C(\[Si](C)(C)C)C#Cc1ccc(OC)cc1)CC=C)\CC=C)\C#Cc1ccc(OC)cc1)C
Title of publication	New zirconium-mediated approach toward regio- and stereocontrolled synthesis of trans-enediynes.
Authors of publication	Liu, Yuanhong; Gao, Hongjun
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	2
Pages of publication	309 - 311
a	19.596 ± 0.002 Å
b	7.5959 ± 0.0009 Å
c	12.4831 ± 0.0014 Å
α	90°
β	107.84 ± 0.002°
γ	90°
Cell volume	1768.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0748
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	0.888
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516745.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516745.cif
118774	2014-06-30	cif/ Adding structures of 1516745 via cif-deposit CGI script.	1516745.cif