Crystallography Open Database

Information card for entry 7708545

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Coordinates	7708545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 Cl4 N4 O3 Re
Calculated formula	C21 H19 Cl4 N4 O3 Re
SMILES	[Re]1(Cl)([n]2ccccc2c2[n]1ncn2c1ccc(cc1)C(C)(C)C)(C#[O])(C#[O])C#[O].C(Cl)(Cl)Cl
Title of publication	Phenyl-pyta-tricarbonylrhenium(I) complexes: combining a simplified structure and steric hindrance to modulate the photoluminescence properties.
Authors of publication	Poirot, Alexandre; Vanucci-Bacqué, Corinne; Delavaux-Nicot, Béatrice; Leygue, Nadine; Saffon-Merceron, Nathalie; Alary, Fabienne; Bedos-Belval, Florence; Benoist, Eric; Fery-Forgues, Suzanne
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
a	10.9645 ± 0.0007 Å
b	18.8237 ± 0.0011 Å
c	25.0238 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	5164.7 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0561
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
269903 (current)	2021-10-13	cif/ Adding structures of 7708544, 7708545, 7708546 via cif-deposit CGI script.	7708545.cif