Crystallography Open Database

Information card for entry 4313171

Preview

Coordinates	4313171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H42 Cl4 N3 O2 P2 Re
Calculated formula	C47 H42 Cl4 N3 O2 P2 Re
SMILES	[Re](Cl)(Cl)(N=Nc1ccc(cc1)C(=O)OC)([N]#CC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	A Mono-Diazenide Complex from Perrhenate: Toward a New Core for Rhenium Radiopharmaceuticals
Authors of publication	Andrew R. Cowley; Jonathan R. Dilworth; Paul S. Donnelly
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	929 - 931
a	47.6297 ± 0.001 Å
b	10.3648 ± 0.0003 Å
c	18.8572 ± 0.0005 Å
α	90°
β	102.043 ± 0.001°
γ	90°
Cell volume	9104.4 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for all reflections included in the refinement	0.0414
Goodness-of-fit parameter for all reflections included in the refinement	1.0636
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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