Crystallography Open Database

Information card for entry 4314314

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Coordinates	4314314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12.5 H16 Br N3 O5.5 Re S
Calculated formula	C10.75 H14 Br N3 O5.5 Re S
Title of publication	Rhenium(I)-Induced Cyclization of Thiosemicarbazones Derived from β-Keto Esters
Authors of publication	Rosa Carballo; José S. Casas; Emilia García-Martínez; Gumersindo Pereiras-Gabián; Agustín Sánchez; José Sordo; Ezequiel M. Vázquez-López
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	6395 - 6403
a	14.3705 ± 0.0009 Å
b	30.862 ± 0.002 Å
c	17.4628 ± 0.0011 Å
α	90°
β	105.427 ± 0.001°
γ	90°
Cell volume	7465.7 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.0923
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	0.814
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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