Crystallography Open Database

Information card for entry 1514831

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Structure parameters

Formula	C25 H38 O2 Si2
Calculated formula	C25 H38 O2 Si2
SMILES	C1(=O)C(=CC(C1)=C(c1ccc(cc1)C=O)[Si](C)(C)C)[Si](C(C)C)(C(C)C)C(C)C
Title of publication	Studies of iron-mediated Pauson–Khand reactions of 1,1-disubstituted-allenylsilanes: mechanistic implications for a reactive three-membered iron metallacycle
Authors of publication	Williams, David R.; Shah, Akshay A.; Mazumder, Shivnath; Baik, Mu-Hyun
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	1
Pages of publication	238
a	12.129 ± 0.003 Å
b	8.192 ± 0.002 Å
c	26.318 ± 0.006 Å
α	90°
β	102.587 ± 0.005°
γ	90°
Cell volume	2552.1 ± 1.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for all reflections	0.1221
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	0.9997
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.	1514831.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.	1514831.cif
110278	2014-04-18	cif/ Adding structures of 1514830, 1514831 via cif-deposit CGI script.	1514831.cif