Crystallography Open Database

Information card for entry 4078514

Preview

Coordinates	4078514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 N3 O Re
Calculated formula	C31 H34 N3 O Re
SMILES	[Re]12(=O)(N(c3c(cc(cc3C)C)C)Cc3[n]1c(ccc3)CN2c1c(cc(cc1C)C)C)c1ccccc1
Title of publication	Synthesis of Oxorhenium Acetyl and Benzoyl Complexes Incorporating Diamidopyridine Ligands: Implications for the Mechanism of CO Insertion
Authors of publication	Lilly, Cassandra P.; Boyle, Paul D.; Ison, Elon A.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	11
Pages of publication	4295
a	17.067 ± 0.006 Å
b	16.635 ± 0.007 Å
c	18.941 ± 0.007 Å
α	90°
β	92.891 ± 0.012°
γ	90°
Cell volume	5371 ± 4 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
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	0.0679
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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