Crystallography Open Database

Information card for entry 1519464

1519463 << 1519464 >> 1519465

Preview

Coordinates	1519464.cif

Structure parameters

Formula	C104 H96 Cl40 O28 Si8
Calculated formula	C104 H96 Cl40 O28 Si8
SMILES	Clc1c(OC(=O)CC(CC[Si]23O[Si]4(O[Si]5(O[Si](O2)(O[Si]2(O[Si](O[Si](O4)(O[Si](O3)(O2)CCC(C)(C)CC(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)CCC(C)(C)CC(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)(O5)CCC(C)(C)CC(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)CCC(C)(C)CC(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)CCC(C)(CC(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C)CCC(CC(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)(C)C)CCC(C)(C)CC(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)(C)C)c(Cl)c(Cl)c(Cl)c1Cl
Title of publication	C104H96Cl40O28Si8
Authors of publication	Taylor, Peter G.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	936
a	10.7863 ± 0.0009 Å
b	18.4652 ± 0.0015 Å
c	19.0801 ± 0.0019 Å
α	68.711 ± 0.004°
β	81.679 ± 0.005°
γ	82.351 ± 0.007°
Cell volume	3490.2 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.357
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	0.859
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
176729 (current)	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.	1519464.cif
136020	2015-05-11	cif/ Adding structures of 1519464 via cif-deposit CGI script.	1519464.cif