Crystallography Open Database

Information card for entry 4069159

Preview

Coordinates	4069159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H49 Cr O7 P Si
Calculated formula	C45 H49 Cr O7 P Si
SMILES	c1(c(c(c(c2[c]34[c]5([cH]6[cH]7[cH]8[cH]3[Cr]45678(C#[O])(C#[O])[P](Oc3ccccc3)(Oc3ccccc3)Oc3ccccc3)ccc12)OC)CC)CC)O[Si](C)(C)C(C)(C)C
Title of publication	P-Coligand Tuning of the Haptotropic Metal Migration in Phenanthrene Chromium Complexes
Authors of publication	Joistgen, Oliver; Pfletschinger, Anja; Ciupka, Jan; Dolg, Michael; Nieger, Martin; Schnakenburg, Gregor; Fröhlich, Roland; Kataeva, Olga; Dötz, Karl Heinz
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	12
Pages of publication	3473
a	26.672 ± 0.005 Å
b	11.08 ± 0.002 Å
c	14.165 ± 0.005 Å
α	90°
β	98.12 ± 0.009°
γ	90°
Cell volume	4144.2 ± 1.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.3087
Residual factor for significantly intense reflections	0.105
Weighted residual factors for significantly intense reflections	0.2176
Weighted residual factors for all reflections included in the refinement	0.2803
Goodness-of-fit parameter for all reflections included in the refinement	0.935
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178580 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/91.	4069159.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069159.cif
40156	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069159 via cif-deposit CGI script.	4069159.cif