Crystallography Open Database

Information card for entry 7708544

Preview

Coordinates	7708544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 Cl N4 O3 Re
Calculated formula	C16 H10 Cl N4 O3 Re
SMILES	[Re]1(Cl)([n]2ccccc2c2[n]1ncn2c1ccccc1)(C#[O])(C#[O])C#[O]
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	10.8275 ± 0.0013 Å
b	12.8483 ± 0.0016 Å
c	13.1018 ± 0.0018 Å
α	89.948 ± 0.004°
β	76.46 ± 0.004°
γ	73.825 ± 0.004°
Cell volume	1697.8 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0901
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
294865 (current)	2024-09-24	cif/7: Fixing Z values and formulae	7708544.cif
269903	2021-10-13	cif/ Adding structures of 7708544, 7708545, 7708546 via cif-deposit CGI script.	7708544.cif