Crystallography Open Database

Information card for entry 7113885

Preview

Coordinates	7113885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H86 O6 Si2 Zr
Calculated formula	C68 H86 O6 Si2 Zr
SMILES	[Zr]123456(Oc7c(cc(cc7C(C)(C)C)C(C)(C)C)[c]72[cH]3[cH]4[c]25[c]67cccc2)(Oc2c([Si](C)(C)C)cc3ccccc3c2c2c(O1)c([Si](C)(C)C)cc1ccccc21)([O]1CCCC1)[O]1CCCC1.O1CCCC1.c1(ccccc1)C
Title of publication	Facile resolution of constrained geometry indenyl-phenoxide ligationElectronic supplementary information (ESI) available: synthesis of compounds 1‒8 and ORTEP views of4,5 and 6. See http://www.rsc.org/suppdata/cc/b2/b212724e/
Authors of publication	Turner, Luke E.; Thorn, Matthew G.; Fanwick, Phillip E.; Rothwell, Ian P.
Journal of publication	Chemical Communications
Year of publication	2003
Journal issue	9
Pages of publication	1034
a	12.5231 ± 0.0003 Å
b	19.2231 ± 0.0004 Å
c	25.9127 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	6238 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MO-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113885.cif
115327	2014-06-03	cif/ Adding structures of 7113880, 7113881, 7113882, 7113883, 7113884, 7113885 via cif-deposit CGI script.	7113885.cif