Crystallography Open Database

Information card for entry 4026231

Preview

Coordinates	4026231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H242 N6 O62 P2 Si2 W17
Calculated formula	C134 N6 O62 P2 Si2 W17
SMILES	[W]1234(=O)O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11(=O)O[W]%12%13(=O)(O6)O[W]6%14(=O)(O5)O[W]5%15(=O)(O2)O[W]2%16(=O)(O3)O[W](=O)(O8)(O1)(O[W]138(=O)O[W]%17%18(=O)(O%10)O[W]%10%19(=O)(O%12)O[W]%12%20(=O)(O6)O[W]6%21(=O)(O5)O[W]5(=O)(O2)(O1)O[Si]1(O[W]2(=O)(O%17)(O3)O[W](=O)(O%12)(O%10)(O[Si](O6)(O1)c1ccc(cc1)C#Cc1ccc3ccc6cccc%10ccc1c3c6%10)[O]2=P([O]%20%21)([O]%18%19)[O]85)c1ccc(cc1)C#Cc1ccc2ccc3cccc5ccc1c2c35)[O]%16=P([O]%14%15)([O]%11%13)[O]479.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Hybrid Polyoxometalates: Keggin and Dawson Silyl Derivatives as Versatile Platforms
Authors of publication	B. Matt; S. Renaudineau; L.-M. Chamoreau; C. Afonso; G. Izzet; A. Proust
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	3107 - 3112
a	18.698 ± 0.0005 Å
b	30.7933 ± 0.0007 Å
c	31.393 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	18075.2 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.0983
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1572
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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
178441 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/62.	4026231.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026231.cif
38583	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026231 via cif-deposit CGI script.	4026231.cif