Crystallography Open Database

Information card for entry 4079148

Preview

Coordinates	4079148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H12 N3 O4 Re
Calculated formula	C22 H12 N3 O4 Re
SMILES	[Re]1([n]2cccc3ccc4ccc[n]1c4c23)(C#[O])(C#[O])(C#[O])c1oc2c(n1)cccc2
Title of publication	Luminescent Rhenium(I) Phenanthroline Complexes with a Benzoxazol-2-ylidene Ligand: Synthesis, Characterization, and Photophysical Study
Authors of publication	Ko, Chi-Chiu; Ng, Chi-On; Yiu, Shek-Man
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	20
Pages of publication	7074
a	23.6676 ± 0.0013 Å
b	11.3775 ± 0.0002 Å
c	17.8694 ± 0.0017 Å
α	90°
β	127.018 ± 0.009°
γ	90°
Cell volume	3842 ± 0.6 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0198
Residual factor for significantly intense reflections	0.0184
Weighted residual factors for significantly intense reflections	0.0487
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MOKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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