Crystallography Open Database

Information card for entry 4106690

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Structure parameters

Formula	C56 H42 O2 P2 Ru
Calculated formula	C56 H42 O2 P2 Ru
SMILES	[Ru]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)([P](c6ccccc6)(c6ccccc6)c6ccccc6)O[C]63C=Cc3ccccc3[C]2=6[C]24=[C]5(O1)C=Cc1ccccc21
Title of publication	A Reactive Ru-Binaphtholate Building Block with Self-Tuning Hapticity
Authors of publication	Johanna M. Blacquiere; Carolyn S. Higman; Robert McDonald; Deryn E. Fogg
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	14054 - 14062
a	13.0968 ± 0.0006 Å
b	14.0641 ± 0.0007 Å
c	23.0032 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4237.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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 all reflections	0.0337
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0535
Weighted residual factors for all reflections included in the refinement	0.0561
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106690.cif
178812	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/66.	4106690.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106690.cif
53495	2012-04-20	cif/ Adding structures of 4106690 via cif-deposit CGI script.	4106690.cif