Crystallography Open Database

Information card for entry 4082643

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Structure parameters

Formula	C37.5 H34 N2 O2 Ru
Calculated formula	C37.5 H34 N2 O2 Ru
Title of publication	Ruthenium-Catalyzed Ortho-Selective C–H Alkenylation of Aromatic Compounds with Alkenyl Esters and Ethers
Authors of publication	Ogiwara, Yohei; Tamura, Masaru; Kochi, Takuya; Matsuura, Yusuke; Chatani, Naoto; Kakiuchi, Fumitoshi
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	1
Pages of publication	402
a	9.3382 ± 0.0009 Å
b	10.7006 ± 0.0011 Å
c	16.4644 ± 0.0015 Å
α	74.606 ± 0.002°
β	74.799 ± 0.003°
γ	71.863 ± 0.003°
Cell volume	1478.1 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0582
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4082643.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4082643.cif
104469	2014-03-11	cif/ Adding structures of 4082642, 4082643 via cif-deposit CGI script.	4082643.cif